Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52872
Common Name:	4-hydroxycyclophosphamide
Systematic Name:	2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-ol 2-oxide
RefMet Name:	4-Hydroxycyclophosphamide
Synonyms:	4-Hydroxycyclophosphamide; Tetrahydro-2-(bis(2-chloroethyl)amino)-2H-1,3,2-oxazaphosphorin-4-ol 2-oxide [PubChem Synonyms]
Exact Mass:	276.0197 (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:	C7H15Cl2N2O3P
InChIKey:	RANONBLIHMVXAJ-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]
SMILES:	C1COP(=O)(NC1O)N(CCCl)CCCl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	99735
CHEBI ID:	1864
HMDB ID:	HMDB0013856
Plant Metabolite Hub(Pmhub):	MS000019624

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