Drug confirmation tests in serum C
Product Code
AC-22SE025C
CAS Number
102 AnalytesProduct Format
Matrix Material
Matrix
Serum
Product Categories
Reference Materials for Cocaine and Related Substances , Hallucinogen Reference Materials , Cathinones, Additional NPS standards, Markers for identification of ethanol use, Analgesics, Anticonvulsants / Antiepileptics, Antidepressants, Barbiturate Reference Materials , Benzodiazepines Reference Materials , Opiate and Opioid Reference Materials , Anaesthetics, Cannabis-Related Reference Materials , Antihistamines, Cardiac drugs and beta blockers, Serum
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Product Information
Analyte Data
Analyte Name
Concentration
CAS Number
Molecular Structure
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(+)-11-nor-delta9-THC-9-carboxylic acid glucuronide
200.0 µg/L
(±)-MDEA ((±)-3,4-Methylenedioxyethylamphetamine)
500.0 µg/L
(±)-MDMA ((±)-3,4-Methylenedioxymethamphetamine)
500.0 µg/L
2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
50.0 µg/L
3,4-Methylenedioxy Pyrovalerone
500.0 µg/L
Cocaethylene (Benzoylethylecgonin)
250.0 µg/L
Norfentanyl (N-Phenyl-N-(piperidin-4-yl)propanamide)
25.0 µg/L
rac-3,4-Methylenedioxyamphetamine
500.0 µg/L
{{ analyteItem.analyteName }}
CAS Number
Alternate CAS Number
Unlabelled CAS Number
Molecular Formula
{{ analyteItem.molecularFormula || '-' }}
Molecular Weight
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Accurate Mass
{{ analyteItem.accurateMass || '-' }}
Melting Point
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Appearance/Form
{{ product.form }}
SMILES
{{ analyteItem.smiles[0].name }}
InChI
{{ analyteItem.inchi[0].name }}
IUPAC
{{ analyteItem.iupac }}
(+)-11-nor-delta9-THC-9-carboxylic acid glucuronide
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C27 H36 O10
Molecular Weight
520.57
Accurate Mass
520.2308
SMILES
CCCCCc1cc(O)c2[C@H]3C=C(CC[C@@H]3C(C)(C)Oc2c1)C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O
InChI
InChI=1S/C27H36O10/c1-4-5-6-7-13-10-17(28)19-15-12-14(8-9-16(15)27(2,3)37-18(19)11-13)25(34)36-26-22(31)20(29)21(30)23(35-26)24(32)33/h10-12,15-16,20-23,26,28-31H,4-9H2,1-3H3,(H,32,33)/t15-,16-,20-,21-,22+,23-,26-/m0/s1
IUPAC
(2S,3S,4S,5R,6S)-6-[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
(±)-11-Nor-9-carboxy-delta9-THC
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C21 H28 O4
Molecular Weight
344.45
Accurate Mass
344.1988
SMILES
CCCCCc1cc(O)c2C3C=C(CCC3C(C)(C)Oc2c1)C(=O)O
InChI
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)
IUPAC
1-hydroxy-6,6-dimethyl-3-pentyl-6~{a},7,8,10~{a}-tetrahydrobenzo[c]chromene-9-carboxylic acid
(±)-Amphetamine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C9 H13 N
Molecular Weight
135.21
Accurate Mass
135.1048
SMILES
CC(N)Cc1ccccc1
InChI
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
IUPAC
1-phenylpropan-2-amine
(±)-MDEA ((±)-3,4-Methylenedioxyethylamphetamine)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H17 N O2
Molecular Weight
207.27
Accurate Mass
207.1259
SMILES
CCNC(C)Cc1ccc2OCOc2c1
InChI
InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
IUPAC
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine
(±)-MDMA ((±)-3,4-Methylenedioxymethamphetamine)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C11 H15 N O2
Molecular Weight
193.24
Accurate Mass
193.1103
SMILES
CNC(C)Cc1ccc2OCOc2c1
InChI
InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
IUPAC
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
(±)-Methadone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C21 H27 N O
Molecular Weight
309.45
Accurate Mass
309.2093
SMILES
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
InChI
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
IUPAC
6-(dimethylamino)-4,4-diphenylheptan-3-one
(±)-Methamphetamine
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
Molecular Formula
C10 H15 N
Molecular Weight
149.23
Accurate Mass
149.1204
SMILES
CNC(C)Cc1ccccc1
InChI
InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
IUPAC
N-methyl-1-phenylpropan-2-amine
11-hydroxy-delta 9-THC
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C21 H30 O3
Molecular Weight
330.46
Accurate Mass
330.2195
SMILES
CCCCCc1cc(O)c2[C@@H]3C=C(CO)CC[C@H]3C(C)(C)Oc2c1
InChI
InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1
IUPAC
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C20 H23 N
Molecular Weight
277.40
Accurate Mass
277.183
SMILES
C\C=C\1/N(C)C(C)CC1(c2ccccc2)c3ccccc3
InChI
InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4-
IUPAC
(2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
3,4-Methylenedioxy Pyrovalerone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H21 N O3
Molecular Weight
275.34
Accurate Mass
275.1521
SMILES
CCCC(N1CCCC1)C(=O)c2ccc3OCOc3c2
InChI
InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3
IUPAC
1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpentan-1-one
4-Fluoroamphetamine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C9H12FN
Molecular Weight
153.2
Accurate Mass
153.095
SMILES
CC(CC1=CC=C(C=C1)F)N
InChI
InChI=1S/C9H12FN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
IUPAC
1-(4-fluorophenyl)propan-2-amine
4-Hydroxybutanoic Acid
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C4 H8 O3
Molecular Weight
104.10
Accurate Mass
104.0473
SMILES
OCCCC(=O)O
InChI
InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
IUPAC
4-hydroxybutanoic acid
6-Acetylcodeine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C20 H23 N O4
Molecular Weight
341.40
Accurate Mass
341.1627
SMILES
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](OC(=O)C)[C@@H]5Oc1c2[C@]45CCN3C
InChI
InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
IUPAC
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate
6-Acetylmorphine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C19 H21 N O4
Molecular Weight
327.374
Accurate Mass
327.147
SMILES
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)C)c35
InChI
InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
IUPAC
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate
7-Aminoclonazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H12 Cl N3 O
Molecular Weight
285.73
Accurate Mass
285.0669
SMILES
Nc1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1
InChI
InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)
IUPAC
7-amino-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
7-Aminoflunitrazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H14 F N3 O
Molecular Weight
283.30
Accurate Mass
283.1121
SMILES
CN1C(=O)CN=C(c2ccccc2F)c3cc(N)ccc13
InChI
InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3
IUPAC
7-amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
7-Hydroxyquetiapine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C21 H25 N3 O3 S
Molecular Weight
399.51
Accurate Mass
399.1617
SMILES
OCCOCCN1CCN(CC1)C2=Nc3ccc(O)cc3Sc4ccccc24
InChI
InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2
IUPAC
6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol
alpha-Hydroxymidazolam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C18 H13 Cl F N3 O
Molecular Weight
341.77
Accurate Mass
341.0731
SMILES
OCc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
InChI
InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2
IUPAC
[8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol
alpha-Pyrrolidinovalerophenone
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15H21NO
Molecular Weight
231.339
Accurate Mass
231.162
SMILES
CCCC(C(=O)C1=CC=CC=C1)N2CCCC2
InChI
InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3
IUPAC
1-phenyl-2-pyrrolidin-1-ylpentan-1-one
Alprazolam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H13 Cl N4
Molecular Weight
308.76
Accurate Mass
308.0829
SMILES
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
InChI
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
IUPAC
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Benzoylecgonine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H19 N O4
Molecular Weight
289.33
Accurate Mass
289.1314
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
InChI
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
IUPAC
(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
Benzylpiperazine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C11H16N2
Molecular Weight
176.263
Accurate Mass
176.131
SMILES
C1CN(CCN1)CC2=CC=CC=C2
InChI
InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
IUPAC
1-benzylpiperazine
Bromazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C14 H10 Br N3 O
Molecular Weight
316.15
Accurate Mass
315.0007
SMILES
Brc1ccc2NC(=O)CN=C(c3ccccn3)c2c1
InChI
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
IUPAC
7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
Buprenorphine
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
Molecular Formula
C29 H41 N O4
Molecular Weight
467.64
Accurate Mass
467.3036
SMILES
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC7CC7)c56
InChI
InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29?/m1/s1
IUPAC
[5a,7a(S)]-17-(Cyclopropylmethyl)-a-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-a-methyl-6,14-ethenomorphinan-7-methanol
Bupropion
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C13H18ClNO
Molecular Weight
239.743
Accurate Mass
239.108
SMILES
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
InChI
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
IUPAC
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
cis-Tramadol-O-desmethyl
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H23 N O2
Molecular Weight
249.349
Accurate Mass
249.173
SMILES
CN(C)C[C@H]1CCCC[C@]1(O)c2cccc(O)c2
InChI
InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1
IUPAC
3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol
Clonazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H10 Cl N3 O3
Molecular Weight
315.71
Accurate Mass
315.0411
SMILES
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1
InChI
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
IUPAC
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
Cocaethylene (Benzoylethylecgonin)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C18 H23 N O4
Molecular Weight
317.38
Accurate Mass
317.1627
SMILES
CCOC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
InChI
InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
IUPAC
ethyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
Cocaine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H21 N O4
Molecular Weight
303.35
Accurate Mass
303.1471
SMILES
COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
InChI
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
IUPAC
methyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
Codeine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C18 H21 N O3
Molecular Weight
299.36
Accurate Mass
299.1521
SMILES
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
InChI
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
IUPAC
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
Desmethylflunitrazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H10 F N3 O3
Molecular Weight
299.26
Accurate Mass
299.0706
SMILES
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3F)c2c1
InChI
InChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
IUPAC
5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
Dextromethorphan
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C18 H25 N O
Molecular Weight
271.40
Accurate Mass
271.1936
SMILES
COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1
InChI
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
Diazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H13 Cl N2 O
Molecular Weight
284.74
Accurate Mass
284.0716
SMILES
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13
InChI
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
IUPAC
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Dihydrocodeine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C18 H23 N O3
Molecular Weight
301.38
Accurate Mass
301.1678
SMILES
COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
InChI
InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
IUPAC
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
Diphenhydramine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17H21NO
Molecular Weight
255.361
Accurate Mass
255.162
SMILES
CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
IUPAC
2-benzhydryloxy-N,N-dimethylethanamine
Dronabinol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C21 H30 O2
Molecular Weight
314.46
Accurate Mass
314.2246
SMILES
CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
InChI
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
IUPAC
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
Ecgonine methyl ester
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C10 H17 N O3
Molecular Weight
199.25
Accurate Mass
199.1208
SMILES
COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C
InChI
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
IUPAC
methyl (1S,3S,4R,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
Ethyl-beta-D-glucuronide
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
Molecular Formula
C8 H14 O7
Molecular Weight
222.19
Accurate Mass
222.074
SMILES
CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
InChI
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
IUPAC
(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Ethylsulfate
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C2H5O4S-
Molecular Weight
125.118
Accurate Mass
124.991
SMILES
CCOS(=O)(=O)[O-]
InChI
InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
IUPAC
ethyl sulfate
Etizolam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H15 Cl N4 S
Molecular Weight
342.85
Accurate Mass
342.0706
SMILES
CCc1cc2C(=NCc3nnc(C)n3c2s1)c4ccccc4Cl
InChI
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
IUPAC
4-(2-Chlorophenyl)-2-ethyl-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
Fentanyl
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C22 H28 N2 O
Molecular Weight
336.47
Accurate Mass
336.2202
SMILES
CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3
InChI
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
IUPAC
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
Flunitrazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H12 F N3 O3
Molecular Weight
313.28
Accurate Mass
313.0863
SMILES
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-]
InChI
InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
IUPAC
5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
Flupirtine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H17 F N4 O2
Molecular Weight
304.32
Accurate Mass
304.1336
SMILES
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChI
InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
IUPAC
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate
Flurazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C21 H23 Cl F N3 O
Molecular Weight
387.88
Accurate Mass
387.1514
SMILES
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
InChI
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
IUPAC
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
Gabapentin
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C9 H17 N O2
Molecular Weight
171.24
Accurate Mass
171.1259
SMILES
NCC1(CC(=O)O)CCCCC1
InChI
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
IUPAC
2-[1-(aminomethyl)cyclohexyl]acetic acid
Hydrocodone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C18 H21 N O3
Molecular Weight
299.36
Accurate Mass
299.1521
SMILES
COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C
InChI
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
IUPAC
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Hydromorphone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H19 N O3
Molecular Weight
285.34
Accurate Mass
285.1365
SMILES
CN1CC[C@@]23[C@H]4CCC(=O)[C@@H]2Oc5c(O)ccc(C[C@@H]14)c35
InChI
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1
IUPAC
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Hydroxy Bupropion
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C13 H18 Cl N O2
Molecular Weight
255.74
Accurate Mass
255.1026
SMILES
CC1NC(C)(C)COC1(O)c2cccc(Cl)c2
InChI
InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
IUPAC
2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
Ketamine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C13 H16 Cl N O
Molecular Weight
237.73
Accurate Mass
237.092
SMILES
CNC1(CCCCC1=O)c2ccccc2Cl
InChI
InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
IUPAC
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
Lidocaine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C14 H22 N2 O
Molecular Weight
234.34
Accurate Mass
234.1732
SMILES
CCN(CC)CC(=O)Nc1c(C)cccc1C
InChI
InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
IUPAC
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
Loperamide
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C29H33ClN2O2
Molecular Weight
477.045
Accurate Mass
476.223
SMILES
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
IUPAC
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
Lorazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H10 Cl2 N2 O2
Molecular Weight
321.16
Accurate Mass
320.0119
SMILES
OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O
InChI
InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
IUPAC
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
Lormetazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H12 Cl2 N2 O2
Molecular Weight
335.18
Accurate Mass
334.0276
SMILES
CN1C(=O)C(O)N=C(c2ccccc2Cl)c3cc(Cl)ccc13
InChI
InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
IUPAC
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one
Lysergide
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C20 H25 N3 O
Molecular Weight
323.43
Accurate Mass
323.1998
SMILES
CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
InChI
InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
IUPAC
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
MBDB
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
SMILES
CCC(Cc1ccc2OCOc2c1)NC
InChI
InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3
IUPAC
1-(1,3-benzodioxol-5-yl)-N-methyl-butan-2-amine
Meperidine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H21 N O2
Molecular Weight
247.33
Accurate Mass
247.1572
SMILES
CCOC(=O)C1(CCN(C)CC1)c2ccccc2
InChI
InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
IUPAC
ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
Mephedrone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C11 H15 N O
Molecular Weight
177.24
Accurate Mass
177.1154
SMILES
CNC(C)C(=O)c1ccc(C)cc1
InChI
InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
IUPAC
2-(methylamino)-1-(4-methylphenyl)propan-1-one
Methylone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C11H13NO3
Molecular Weight
207.229
Accurate Mass
207.09
SMILES
CC(C(=O)C1=CC2=C(C=C1)OCO2)NC
InChI
InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
IUPAC
1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
Methylphenidate
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C14 H19 N O2
Molecular Weight
233.31
Accurate Mass
233.1416
SMILES
COC(=O)C(C1CCCCN1)c2ccccc2
InChI
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
IUPAC
methyl 2-phenyl-2-piperidin-2-ylacetate
Midazolam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C18 H13 Cl F N3
Molecular Weight
325.77
Accurate Mass
325.0782
SMILES
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
InChI
InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
IUPAC
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
Mitragynine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C23 H30 N2 O4
Molecular Weight
398.50
Accurate Mass
398.2206
SMILES
CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1\C(=C/OC)\C(=O)OC
InChI
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
IUPAC
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Modafinil
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H15 N O2 S
Molecular Weight
273.35
Accurate Mass
273.0823
SMILES
NC(=O)CS(=O)C(c1ccccc1)c2ccccc2
InChI
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
IUPAC
2-benzhydrylsulfinylacetamide
Morphine
CAS Number
Alternate CAS Number
Unlabelled CAS Number
-
Molecular Formula
C17 H19 N O3
Molecular Weight
285.34
Accurate Mass
285.1365
SMILES
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
InChI
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
IUPAC
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
Morphine-3beta-D-glucuronide
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C23 H27 N O9
Molecular Weight
461.46
Accurate Mass
461.1686
SMILES
CN1CC[C@]23[C@H]4Oc5c(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
InChI
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1
IUPAC
(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Morphine-6-beta-D-glucuronide
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C23 H27 N O9
Molecular Weight
461.46
Accurate Mass
461.1686
SMILES
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)c35
InChI
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1
IUPAC
(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
N-Desalkylflurazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H10 Cl F N2 O
Molecular Weight
288.70
Accurate Mass
288.0466
SMILES
Fc1ccccc1C2=NCC(=O)Nc3ccc(Cl)cc23
InChI
InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
IUPAC
7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Naloxone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C19 H21 N O4
Molecular Weight
327.37
Accurate Mass
327.1471
SMILES
Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
InChI
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
IUPAC
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Naphyrone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C19H23NO
Molecular Weight
281.399
Accurate Mass
281.178
SMILES
CCCC(C(=O)C1=CC2=CC=CC=C2C=C1)N3CCCC3
InChI
InChI=1S/C19H23NO/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17/h3-4,8-11,14,18H,2,5-7,12-13H2,1H3
IUPAC
1-naphthalen-2-yl-2-pyrrolidin-1-ylpentan-1-one
Nitrazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H11 N3 O3
Molecular Weight
281.27
Accurate Mass
281.08
SMILES
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1
InChI
InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
IUPAC
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Norbuprenorphine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C25 H35 N O4
Molecular Weight
413.55
Accurate Mass
413.2566
SMILES
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4)c56
InChI
InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25?/m1/s1
Norcodeine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H19 N O3
Molecular Weight
285.34
Accurate Mass
285.1365
SMILES
COc1ccc2C[C@H]3NCC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35
InChI
InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1
IUPAC
(4R,4aR,7S,7aR,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
Nordiazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H11 Cl N2 O
Molecular Weight
270.71
Accurate Mass
270.056
SMILES
Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1
InChI
InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
IUPAC
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Norfentanyl (N-Phenyl-N-(piperidin-4-yl)propanamide)
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C14 H20 N2 O
Molecular Weight
232.32
Accurate Mass
232.1576
SMILES
CCC(=O)N(C1CCNCC1)c2ccccc2
InChI
InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3
IUPAC
N-phenyl-N-piperidin-4-ylpropanamide
Nortilidine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H21 N O2
Molecular Weight
259.343
Accurate Mass
259.157
SMILES
CCOC(=O)[C@]1(CCC=C[C@@H]1NC)c2ccccc2
InChI
InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1
IUPAC
ethyl (1R,2S)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
OH-Alprazolam
CAS Number
-
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
-
Molecular Weight
-
Accurate Mass
-
Oxazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H11 Cl N2 O2
Molecular Weight
286.71
Accurate Mass
286.0509
SMILES
OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
InChI
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
IUPAC
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Oxycodone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C18 H21 N O4
Molecular Weight
315.36
Accurate Mass
315.1471
SMILES
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
InChI
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
IUPAC
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Oxymorphone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H19 N O4
Molecular Weight
301.34
Accurate Mass
301.1314
SMILES
CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35
InChI
InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
IUPAC
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
P-Methoxyamphetamine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C10H15NO
Molecular Weight
165.236
Accurate Mass
165.115
SMILES
CC(CC1=CC=C(C=C1)OC)N
InChI
InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
IUPAC
1-(4-methoxyphenyl)propan-2-amine
p-Methoxymethamphetamine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C11H17NO
Molecular Weight
179.263
Accurate Mass
-
SMILES
CC(CC1=CC=C(C=C1)OC)NC
InChI
InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3
IUPAC
1-(4-methoxyphenyl)-N-methylpropan-2-amine
Phenazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C15 H10 Br Cl N2 O
Molecular Weight
349.61
Accurate Mass
347.9665
SMILES
Clc1ccccc1C2=NCC(=O)Nc3ccc(Br)cc23
InChI
InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
IUPAC
7-bromo-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Phenobarbital
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H12 N2 O3
Molecular Weight
232.24
Accurate Mass
232.0848
SMILES
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
InChI
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
IUPAC
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Pholcodine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C23 H30 N2 O4
Molecular Weight
398.50
Accurate Mass
398.2206
SMILES
CN1CC[C@]23[C@H]4Oc5c(OCCN6CCOCC6)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
InChI
InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
IUPAC
(4R,4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
Piritramide
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C27 H34 N4 O
Molecular Weight
430.59
Accurate Mass
430.2733
SMILES
NC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)N4CCCCC4
InChI
InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)
IUPAC
1-(3-cyano-3,3-diphenylpropyl)-4-piperidin-1-ylpiperidine-4-carboxamide
Pregabalin
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C8 H17 N O2
Molecular Weight
159.23
Accurate Mass
159.1259
SMILES
CC(C)C[C@H](CN)CC(=O)O
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
IUPAC
(3S)-3-(aminomethyl)-5-methylhexanoic acid
Promethazine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17H20N2S
Molecular Weight
284.421
Accurate Mass
284.135
SMILES
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C
InChI
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
IUPAC
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine
Propofol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H18 O
Molecular Weight
178.27
Accurate Mass
178.1358
SMILES
CC(C)c1cccc(C(C)C)c1O
InChI
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
IUPAC
2,6-di(propan-2-yl)phenol
Quetiapine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C21 H25 N3 O2 S
Molecular Weight
383.51
Accurate Mass
383.1667
SMILES
OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24
InChI
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
IUPAC
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
rac-3,4-Methylenedioxyamphetamine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C10 H13 N O2
Molecular Weight
179.22
Accurate Mass
179.0946
SMILES
CC(N)Cc1ccc2OCOc2c1
InChI
InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3
IUPAC
1-(1,3-benzodioxol-5-yl)propan-2-amine
Remifentanyl
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C20H28N2O5
Molecular Weight
376.453
Accurate Mass
376.2
SMILES
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC
InChI
InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
IUPAC
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
Ritalinic Acid
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C13 H17 N O2
Molecular Weight
219.28
Accurate Mass
219.1259
SMILES
OC(=O)C(C1CCCCN1)c2ccccc2
InChI
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
IUPAC
2-phenyl-2-piperidin-2-ylacetic acid
Secobarbital
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C12 H18 N2 O3
Molecular Weight
238.28
Accurate Mass
238.1317
SMILES
CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
InChI
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
IUPAC
5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Tapentadol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C14H23NO
Molecular Weight
221.344
Accurate Mass
221.178
SMILES
CCC(C1=CC(=CC=C1)O)C(C)CN(C)C
InChI
InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
IUPAC
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
Temazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H13 Cl N2 O2
Molecular Weight
300.74
Accurate Mass
300.0666
SMILES
CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13
InChI
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
IUPAC
7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Tetrazepam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H17 Cl N2 O
Molecular Weight
288.77
Accurate Mass
288.1029
SMILES
CN1C(=O)CN=C(C2=CCCCC2)c3cc(Cl)ccc13
InChI
InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
IUPAC
7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
Tilidine
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H23 N O2
Molecular Weight
273.37
Accurate Mass
273.1729
SMILES
CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)c2ccccc2
InChI
InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m0/s1
IUPAC
ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
Tramadol
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H25 N O2
Molecular Weight
263.38
Accurate Mass
263.1885
SMILES
COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C
InChI
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
IUPAC
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol
Triazolam
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H12 Cl2 N4
Molecular Weight
343.21
Accurate Mass
342.0439
SMILES
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12
InChI
InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
IUPAC
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
U-47700
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C16 H22 Cl2 N2 O
Molecular Weight
329.26
Accurate Mass
328.1109
SMILES
CN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c2ccc(Cl)c(Cl)c2
InChI
InChI=1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m0/s1
IUPAC
3,4-dichloro-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide
Zaleplon
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H15 N5 O
Molecular Weight
305.33
Accurate Mass
305.1277
SMILES
CCN(C(=O)C)c1cccc(c1)c2ccnc3c(cnn23)C#N
InChI
InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
IUPAC
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide
Zolpidem
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C19 H21 N3 O
Molecular Weight
307.39
Accurate Mass
307.1685
SMILES
CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3
InChI
InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
IUPAC
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
Zopiclone
CAS Number
Alternate CAS Number
-
Unlabelled CAS Number
-
Molecular Formula
C17 H17 Cl N6 O3
Molecular Weight
388.81
Accurate Mass
388.1051
SMILES
CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4
InChI
InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
IUPAC
[6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
Storage & Transport Information
Storage Temperature
+4°C
Shipping Temperature
Room Temperature
Country of Origin
GERMANY
Product Attributes
Product Format
Matrix Material
Matrix
Serum
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