Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87163
Common Name:	Bis(1-chloro-2-propyl) phosphate
Systematic Name:	bis(2-chloro-1-methyl-ethyl) hydrogen phosphate
RefMet Name:	Bis-(1-chloro-2-propyl) phosphate
Synonyms:	Bis(1-chloro-2-propyl) hydrogen phosphate [PubChem Synonyms]
Exact Mass:	249.9929 (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:	C6H13Cl2O4P
InChIKey:	ORAAZVDXWSKZHK-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Phosphate esters [C0000408]
ClassyFire direct parent:	Dialkyl phosphates [C0003459]
SMILES:	CC(CCl)OP(=O)(O)OC(C)CCl
Studies:	Available studies (via RefMet name)

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PubChem CID:	101640759
CHEBI ID:	166470

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