ContaminantDB: Tris(2-Ethylhexyl) Trimellitate

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:44 UTC

Update Date

2016-11-09 01:14:27 UTC

Accession Number

CHEM011841

Identification

Common Name

Tris(2-Ethylhexyl) Trimellitate

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylic acid	Generator
1,2,4-Tris(2-ethylhexyl) benzene-1,2,4-tricarboxylic acid	HMDB
Tri-N-octyl trimellitate	HMDB
TOTM	HMDB
Trioctyl trimellitate	HMDB
Kodaflex totm	MeSH
TEHM	MeSH
Tri-(2-ethylhexyl) trimellitate	MeSH
Tri-(2-ethylhexyl)trimellitate	MeSH
Tris(2-ethylhexyl)trimellitate	MeSH

Chemical Formula

C₃₃H₅₄O₆

Average Molecular Mass

546.789 g/mol

Monoisotopic Mass

546.392 g/mol

CAS Registry Number

3319-31-1

IUPAC Name

1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

Traditional Name

1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

SMILES

CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1)C(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3

InChI Key

KRADHMIOFJQKEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	2.2e-05 g/L	ALOGPS
logP	8.46	ALOGPS
logP	11.05	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	158.58 m³·mol⁻¹	ChemAxon
Polarizability	67.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xs-0901780000-44c27d1240f9eb6ccf6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4922320000-3a3a16cf0c1ad9d5af75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bu0-5491400000-87546293630d2828a15b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0113790000-7db6c557c8373081a5fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fv0-0169820000-3802bd5d98c01aee8940	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005a-3098200000-219d881f01ff3edfc8ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kk-8305980000-f6f77ebae73b131cfb1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-5105940000-272ef626feef94fadfb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-052f6bda8609902a7f33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-ba7aed4a5e0eb897cfc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-029b-2446790000-5dec3247b6fb16356ea9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0189300000-44f0587b24afdd4c6ddf	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

HMDB0246163

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

17681

ChEBI ID

Not Available

PubChem Compound ID

18725

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Tris(2-Ethylhexyl) Trimellitate (CHEM011841)

Structure for CHEM011841: Tris(2-Ethylhexyl) Trimellitate