Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43398
Common Name:	Ifosfamide
Systematic Name:	3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2$l^{5}-oxazaphosphinan-2-one
RefMet Name:	Ifosfamide
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:	HOMGKSMUEGBAAB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxazaphosphinanes [C0002466]
ClassyFire subclass:	Isofamides [C0002858]
ClassyFire direct parent:	Isofamides [C0002858]
MoNA MS spectra:	View MS spectra
SMILES:	C1CN(CCCl)P(=O)(NCCCl)OC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3690
CHEBI ID:	5864
HMDB ID:	HMDB0015312
KEGG ID:	C07047
Chemspider ID:	3562
EPA CompTox DB:	DTXCID90760
Plant Metabolite Hub(Pmhub):	MS000002093

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