Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87172
Common Name:	Diphenyl phosphate
Systematic Name:	diphenyl hydrogen phosphate
RefMet Name:	Diphenyl phosphate
Synonyms:	Phosphoric acid diphenyl ester [PubChem Synonyms]
Exact Mass:	250.0395 (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:	C12H11O4P
InChIKey:	ASMQGLCHMVWBQR-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:	Aryl phosphodiesters [C0004618]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)OP(=O)(O)Oc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13282
CHEBI ID:	166468
HMDB ID:	HMDB0251449
Chemspider ID:	12722
EPA CompTox DB:	DTXCID3028182
Plant Metabolite Hub(Pmhub):	MS000007812

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