Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53082
Common Name:	Clozapine
Systematic Name:	8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
RefMet Name:	Clozapine
Synonyms:	Clozapin; Clozapine [PubChem Synonyms]
Exact Mass:	326.1298 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C18H19ClN4
InChIKey:	QZUDBNBUXVUHMW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodiazepines [C0000295]
ClassyFire subclass:	Dibenzodiazepines [C0000072]
ClassyFire direct parent:	Dibenzodiazepines [C0000072]
MoNA MS spectra:	View MS spectra
SMILES:	CN1CCN(CC1)C1=Nc2cc(ccc2Nc2ccccc12)Cl
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398737
CHEBI ID:	3766
HMDB ID:	HMDB0014507
EPA CompTox DB:	DTXCID302855
Plant Metabolite Hub(Pmhub):	MS000000553

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y