Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55065
Common Name:	Triphenyl phosphate
Systematic Name:	triphenyl phosphate
RefMet Name:	Triphenyl phosphate
Synonyms:	Phosphoric acid, triphenyl ester; TPP; Triphenoxyphosphine oxide; Triphenyl phosphate; Triphenylphosphate [PubChem Synonyms]
Exact Mass:	326.0708 (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:	C18H15O4P
InChIKey:	XZZNDPSIHUTMOC-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 phosphotriesters [C0004619]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8289
CHEBI ID:	35033
HMDB ID:	HMDB0259262
KEGG ID:	C06017
EPA CompTox DB:	DTXCID201952
Plant Metabolite Hub(Pmhub):	MS000002871

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	6
van der Waals Molecular volume:	281.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	44.76 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	5.33
Molar Refractivity:	88.82
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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