Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55063
Common Name:	Tributyl phosphate
Systematic Name:	tributyl phosphate
RefMet Name:	Tributyl phosphate
Synonyms:	Butyl phosphate; Phosphoric acid tri-n-butyl ester; Phosphoric acid, tributyl ester; TBP; Tri-n-butyl phosphate; Tributyl phosphate; Tributyle (phosphate de); Tributylphosphat; Tributylphosphate [PubChem Synonyms]
Exact Mass:	266.1647 (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:	C12H27O4P
InChIKey:	STCOOQWBFONSKY-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:	Trialkyl phosphates [C0003460]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCOP(=O)(OCCCC)OCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31357
CHEBI ID:	35019
HMDB ID:	HMDB0259164
KEGG ID:	C14439
BMRB ID:	bmse000777
NP-MRD ID(NMR):	NP0002915
EPA CompTox DB:	DTXCID701986
Plant Metabolite Hub(Pmhub):	MS000004063

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	271.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	44.76 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	5.40
Molar Refractivity:	71.66
Fraction sp3 Carbons:	1.00
sp3 Carbons:	12

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