Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53363
Common Name:	Phosphoramide mustard
Systematic Name:	N,N-bis(2-chloroethyl)phosphorodiamidic acid
RefMet Name:	Phosphoramide mustard
Synonyms:	Friedman acid; Phosphoramide mustard; phosphamide mustard; phosphorodiamidic mustard [PubChem Synonyms]
Exact Mass:	219.9935 (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:	C4H11Cl2N2O2P
InChIKey:	RJXQSIKBGKVNRT-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:	C(CN(CCCl)P(=O)(N)O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	96356
CHEBI ID:	8163
HMDB ID:	HMDB0060689
EPA CompTox DB:	DTXCID30212871
Plant Metabolite Hub(Pmhub):	MS000019628

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