ContaminantDB: Tris(2-butoxyethyl) phosphate

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:03 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008259

Identification

Common Name

Tris(2-butoxyethyl) phosphate

Class

Small Molecule

Description

A trialkyl phosphate in which the alkyl group specified is 2-butoxyethyl.

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphoric acid, tri-(2-butoxyethyl) ester	ChEBI
Phosphoric acid, tris(2-butoxyethyl) ester	ChEBI
TBEP	ChEBI
Tri(2-butoxyethyl) phosphate	ChEBI
Tris(butoxyethyl)phosphate	ChEBI
Phosphate, tri-(2-butoxyethyl) ester	Generator
Phosphate, tris(2-butoxyethyl) ester	Generator
Tri(2-butoxyethyl) phosphoric acid	Generator
Tris(butoxyethyl)phosphoric acid	Generator
Tris(2-butoxyethyl) phosphoric acid	Generator
Tributoxyethyl phosphate	MeSH

Chemical Formula

C₁₈H₃₉O₇P

Average Molecular Mass

398.477 g/mol

Monoisotopic Mass

398.243 g/mol

CAS Registry Number

78-51-3

IUPAC Name

tris(2-butoxyethyl) phosphate

Traditional Name

tris(2-butoxyethyl) phosphate

SMILES

CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

InChI Identifier

InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

InChI Key

WTLBZVNBAKMVDP-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
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

trialkyl phosphate (CHEBI:35038 )

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	0.19 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.94	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	102.85 m³·mol⁻¹	ChemAxon
Polarizability	45.16 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	splash10-06r2-9365000000-f0c256fac77cbaa70aa6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-9000000000-903026d5da742154a43e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-9000000000-5e278d83bcfce2fc8382	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4j-9000000000-7361f8c6e53b14a412af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-052b-9443000000-9c24286402a25793d597	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4j-9000000000-11c2d01aa5042d39d135	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9886000000-44ef5c2564cf16253191	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0002-1890000000-834ad0db20b47fcbc20d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00di-0900000000-e28ab0ea4dd76c9a1ccb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0pba-9700000000-69fe0fd4d5a38a5a29b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-9100000000-49eb676caa064babd223	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-006x-0900000000-d49eb63e2d55d660f721	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0910000000-9602f6aac400d2df6838	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0019100000-fef24a4897fe7f294896	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0952000000-a0d846ef3d94dc2576fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3429000000-52fbc8646846e4d96bd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9433000000-45c32b7a8b80a6cde3ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-62313cf1b852c1c74e6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1039000000-1853e7a315e5c85d6549	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3298000000-f3da74c16a92f40e840f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-4940000000-269f97d9d2a8a50e260a	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

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259275

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

Not Available

Chemspider ID

6292

ChEBI ID

35038

PubChem Compound ID

Not Available

Kegg Compound ID

C14446

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=24685621

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24729049

Tris(2-butoxyethyl) phosphate (CHEM008259)

Structure for CHEM008259: Tris(2-butoxyethyl) phosphate