ContaminantDB: 1,2,4-Benzenetricarboxylic acid, triisotridecyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:36:17 UTC

Update Date

2026-04-17 18:54:00 UTC

Accession Number

CHEM014807

Identification

Common Name

1,2,4-Benzenetricarboxylic acid, triisotridecyl ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triisotridecyl trimellitic acid	Generator
1,2,4-Tris(11-methyldodecyl) benzene-1,2,4-tricarboxylic acid	Generator

Chemical Formula

C₄₈H₈₄O₆

Average Molecular Mass

757.194 g/mol

Monoisotopic Mass

756.627 g/mol

CAS Registry Number

72361-35-4

IUPAC Name

1,2,4-tris(11-methyldodecyl) benzene-1,2,4-tricarboxylate

Traditional Name

1,2,4-tris(11-methyldodecyl) benzene-1,2,4-tricarboxylate

SMILES

CC(C)CCCCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCCCCC(C)C)=C(C=C1)C(=O)OCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C48H84O6/c1-40(2)31-25-19-13-7-10-16-22-28-36-52-46(49)43-34-35-44(47(50)53-37-29-23-17-11-8-14-20-26-32-41(3)4)45(39-43)48(51)54-38-30-24-18-12-9-15-21-27-33-42(5)6/h34-35,39-42H,7-33,36-38H2,1-6H3

InChI Key

IGQFKXMQIMEIJV-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	6.5e-06 g/L	ALOGPS
logP	10.44	ALOGPS
logP	17.49	ChemAxon
logS	-8.1	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	39	ChemAxon
Refractivity	227.82 m³·mol⁻¹	ChemAxon
Polarizability	101.73 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	splash10-0a4i-0201092800-10199cb72bc9cb8979b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0560-2903076200-510985c069f1917c0b5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-1209035000-6bde8fb31500eda6045b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090700-5fa8d97e0812471dba79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-0009060000-bcceb9de406593606134	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0009020000-7c1687d42c26cc67751a	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

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

175037

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,2,4-Benzenetricarboxylic acid, triisotridecyl ester (CHEM014807)

Structure for CHEM014807: 1,2,4-Benzenetricarboxylic acid, triisotridecyl ester