Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42680
Common Name:	Chlorambucil
Systematic Name:	4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
RefMet Name:	Chlorambucil
Synonyms:	[PubChem Synonyms]
Exact Mass:	303.0793 (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:	C14H19Cl2NO2
InChIKey:	JCKYGMPEJWAADB-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Nitrogen mustard compounds [C0000398]
ClassyFire direct parent:	Nitrogen mustard compounds [C0000398]
MoNA MS spectra:	View MS spectra
SMILES:	C(Cc1ccc(cc1)N(CCCl)CCCl)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2708
CHEBI ID:	28830
HMDB ID:	HMDB0014436
KEGG ID:	C06900
Chemspider ID:	2607
EPA CompTox DB:	DTXCID30263
Plant Metabolite Hub(Pmhub):	MS000019405

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