Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42870
Common Name:	Cyclophosphamide
Systematic Name:	2-[bis(2-chloroethyl)amino]-1,3,2$l^{5}-oxazaphosphinan-2-one
RefMet Name:	Cyclophosphamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	260.0248 (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:	C7H15Cl2N2O2P
InChIKey:	CMSMOCZEIVJLDB-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]
Massbank MS spectra:	View MS spectra
SMILES:	C1CNP(=O)(N(CCCl)CCCl)OC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2907
CHEBI ID:	4027
HMDB ID:	HMDB0014672
KEGG ID:	C07888
Chemspider ID:	2804
EPA CompTox DB:	DTXCID70364
Plant Metabolite Hub(Pmhub):	MS000002158

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