ContaminantDB: Tributyl phosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:33:25 UTC

Update Date

2016-10-28 10:04:45 UTC

Accession Number

CHEM007947

Identification

Common Name

Tributyl phosphate

Class

Small Molecule

Description

A trialkyl phosphate that is the tributyl ester of phosphoric acid.

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
Suspected Compounds – Schymanski Project
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butyl phosphate	ChEBI
Phosphoric acid tri-N-butyl ester	ChEBI
Phosphoric acid, tributyl ester	ChEBI
TBP	ChEBI
Tri-N-butyl phosphate	ChEBI
Tributyle (phosphate de)	ChEBI
Tributylphosphat	ChEBI
Tributylphosphate	ChEBI
Butyl phosphoric acid	Generator
Phosphate tri-N-butyl ester	Generator
Phosphate, tributyl ester	Generator
Tri-N-butyl phosphoric acid	Generator
Tributyle (phosphoric acid de)	Generator
Tributylphosphoric acid	Generator
Tributyl phosphoric acid	Generator
Tri-N-butylphosphate	MeSH
Tri-(N-butyl )-phosphate	MeSH

Chemical Formula

C₁₂H₂₇O₄P

Average Molecular Mass

266.318 g/mol

Monoisotopic Mass

266.165 g/mol

CAS Registry Number

126-73-8

IUPAC Name

tributyl phosphate

Traditional Name

tributyl phosphate

SMILES

CCCCOP(=O)(OCCCC)OCCCC

InChI Identifier

InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3

InChI Key

STCOOQWBFONSKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Trialkyl phosphates

Alternative Parents

Substituents

Trialkyl phosphate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

trialkyl phosphate (CHEBI:35019 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.91 g/L	ALOGPS
logP	3.65	ALOGPS
logP	4.09	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	69.72 m³·mol⁻¹	ChemAxon
Polarizability	30.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8790000000-831440b51604430b1a7c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aor-9080000000-49ef595a896037bc6cc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-f0a399edfbcd80d58978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-b8fac79a00c57f9a5f7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-dcd0fcf3e61a9e9adc6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1890000000-4b27f7db1013bac5f4dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-c9688697e51b91c39262	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259164

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Tributyl_phosphate

Chemspider ID

29090

ChEBI ID

35019

PubChem Compound ID

Not Available

Kegg Compound ID

C14439

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23644771

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23963271

Tributyl phosphate (CHEM007947)

Structure for CHEM007947: Tributyl phosphate