Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49989
Common Name:	Clofazimine
Systematic Name:	N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine
RefMet Name:	Clofazimine
Synonyms:	3-(p-chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine; 3-(p-chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin [PubChem Synonyms]
Exact Mass:	472.1222 (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:	C27H22Cl2N4
InChIKey:	WDQPAMHFFCXSNU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Phenazines and derivatives [C0000416]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)N=c1cc2c(cc1Nc1ccc(cc1)Cl)nc1ccccc1n2c1ccc(cc1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2794
CHEBI ID:	3749
HMDB ID:	HMDB0014983
KEGG ID:	C06915
EPA CompTox DB:	DTXCID70809820
Plant Metabolite Hub(Pmhub):	MS000008105

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