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Drug Metabolite
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N-desmethylclozapine, Allosteric modulator of M 1 receptorCas Number: 6104-71-8Formula: C17H17ClN4 Molecular Weight: 312.8IUPAC Name: 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepineSMILES: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-NInChI: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2Synonyms: BCP30683 | CAS_2820 | GTPL333 | UNII-1I9001LWY8 | BDBM50122054 | BRD-K10042277-001-04-3 | Desmethylclozapine | 3-chlo...
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MelamineCas Number: 108-78-1 EC Number: 203-615-4Formula: C3H6N6 Molecular Weight: 126.12IUPAC Name: 1,3,5-triazine-2,4,6-triamineSMILES: C1(=NC(=NC(=N1)N)N)NInChIKey: JDSHMPZPIAZGSV-UHFFFAOYSA-NInChI: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)Synonyms: Triaminotriazine | s-Triazinetriamine | Pluragard | Cyanuric triamide | Yukamelamine | Hicophor PR | Cyanurotriamine ...
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ModecainideCas Number: 81329-71-7Formula: C22H28N2O3 Molecular Weight: 368.47IUPAC Name: 4-hydroxy-3-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamideSMILES: CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)O)OCInChIKey: LBYXPDAENJSHDD-UHFFFAOYSA-NInChI: show more
Synonyms: BMY 40327 | Modecainidum [INN-Latin] | BMY-40327 | MJ 14030 | Modecainidum | 3-Methoxy-O-demethylencainide | 4-hydrox... -
N-Acetyl-S-allyl-L-cysteineCas Number: 23127-41-5Formula: C8H13NO3S Molecular Weight: 203.26IUPAC Name: (2R)-2-acetamido-3-prop-2-enylsulfanylpropanoic acidSMILES: CC(=O)NC(CSCC=C)C(=O)OInChIKey: LKRAEHUDIUJBSF-ZETCQYMHSA-NInChI: InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1Synonyms: N-Acetyl-S-allylcysteine | N-Acetyl-S-allyl-L-cysteine | HY-114976 | CHEBI:189718 | L-Cysteine, N-acetyl-S-2-propen-1...
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seco Rapamycin Sodium SaltCas Number: 148554-65-8 Compound CID: 71772273Formula: C51H78NO13・Na Molecular Weight: 936.15IUPAC Name: show more
SMILES: CC1CCC(OC1(C(=O)C(=O)N2CCCCC2C(=O)[O-])O)CC(C(=CC=CC=CC(C)CC(C)C(=O)C(C(C(=CC(C)C(=O)C=CC(C)CC3CCC(C(C3)OC)O)C)O)OC)C)OC.[Na+]InChIKey: DNMSBJYMPJMFNS-OWGFPTNRSA-MInChI: show more Synonyms: [2R-[2α,2(S*),3α,6β[2S*,3E,5E,7E,9S*,11R*,13R*,14R*,15E,17R*,19E/Z,21R*,22(1S*,3R*,4R*)]]]-1-[Oxo[tetrahydro-2-hydrox...
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(3R,5S)-Atorvastatin Sodium SaltCas Number: 131275-93-9Formula: C33H34FN2NaO5 Molecular Weight: 580.62IUPAC Name: sodium;(3R,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoateSMILES: CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Na+]InChIKey: VVRPOCPLIUDBSA-MFHXMFJOSA-MInChI: show more Synonyms: J-005971 | (3R,5S)-Atorvastatin (sodium) | Atorvastatin 10-Trans (Atorvastatin Impurity AT10) | DTXSID80675639 | (3R,...
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Norgestimate metabolite Norelgestromin (mixture of isomers), Progesterone receptor agonistCas Number: 53016-31-2Formula: C21H29NO2 Molecular Weight: 327.46IUPAC Name: (3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-olSMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34InChIKey: ISHXLNHNDMZNMC-VTKCIJPMSA-NInChI: show more Synonyms: ((E)-Norelgestromin) | DTXSID9046788 | (3E)-13.BETA.-ETHYL-3-(HYDROXYIMINO)-18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-17...
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2-Amino-1-(2,5-dimethoxyphenyl)ethanolCas Number: 3600-87-1Formula: C10H15NO3 Molecular Weight: 197.24IUPAC Name: 2-amino-1-(2,5-dimethoxyphenyl)ethanolSMILES: COC1=CC(=C(C=C1)OC)C(CN)OInChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-NInChI: InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3Synonyms: SCHEMBL476432 | C21521 | Benzyl alcohol, alpha-(aminomethyl)-2,5-dimethoxy- | ST 1059 | 1-(2',5'-Dimethoxyphenyl)amin...
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Quercetin 7-O-β-D-GlucuronideCas Number: 38934-20-2 Compound CID: 11641481Formula: C21H18O13 Molecular Weight: 478.36IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O)OInChIKey: JXWGCVLNCGCZRU-JENRNSKYSA-NInChI: show more Synonyms: A-D-Glucuronide | (2S,3S,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydr...
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1,1-Dichloro-2,2-bis(4-chlorophenyl)ethaneCas Number: 72-54-8 EC Number: 200-783-0Formula: C14H10Cl4 Molecular Weight: 320.04IUPAC Name: 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzeneSMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)ClInChIKey: AHJKRLASYNVKDZ-UHFFFAOYSA-NInChI: InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14HSynonyms: TDE | 1,1-DICHLORO-2,2-BIS(P-CHLOROPHENYL)ETHANE [MI] | 1,2-bis(4-cloro-fenil)-etano | 1,1-Dicloro-2,2-bis(4-cloro-fe...
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4-(3-Methylamino-1-thiophen-2-yl-propyl)-naphthalen-1-olCas Number: 949095-98-1Formula: C18H19NOS Molecular Weight: 297.42IUPAC Name: 4-[3-(methylamino)-1-thiophen-2-ylpropyl]naphthalen-1-olSMILES: CNCCC(C1=CC=C(C2=CC=CC=C21)O)C3=CC=CS3InChIKey: OJXMJLCWKLPCHB-UHFFFAOYSA-NInChI: InChI=1S/C18H19NOS/c1-19-11-10-16(18-7-4-12-21-18)14-8-9-17(20)15-6-3-2-5-13(14)15/h2-9,12,16,19-20H,10-11H2,1H3Synonyms: ?RS)-4-(3-Methylamino-1-thiophen-2-yl-propyl)-naphthalen-1-ol | BRN 1803774 | Prestwick1_000912 | SCHEMBL13700329 | 4...
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(R)-N-Acetyl-6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinoneCas Number: 220246-81-1 Compound CID: 9816296Formula: C13H15N3O2 Molecular Weight: 245.28IUPAC Name: N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]acetamideSMILES: CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=O)CInChIKey: GDZXNMWZXLDEKG-MRVPVSSYSA-NInChI: InChI=1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/t8-/m1/s1Synonyms: dihydropyridazinone 6a | N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]acetamide | (R)-N-(4-(4-methy...
