1,2,4-Benzenetricarboxylic acid, trihexyl ester (CED0054684)

Record Information

Version

1.0

Creation Date

2016-05-19 03:20:57 UTC

Update Date

2026-08-22 07:49:06 UTC

SynCED ID

CED0054684

Secondary Accession Numbers

CHEM010347

Identification

Common Name

1,2,4-Benzenetricarboxylic acid, trihexyl ester

Class

Small Molecule

Description

1,2,4-Benzenetricarboxylic acid, trihexyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the formula C27H42O6 and an average molecular weight of 462.60 g/mol. In industrial applications, it is used as a plasticizer. The substance has been identified in two recorded sources: food contact materials and indoor air, specifically within air, dust, and atmospheric transport. Exposure to this compound may occur through oral, inhalation, and touch routes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₆

Average Molecular Mass

462.600 g/mol

Monoisotopic Mass

462.298 g/mol

CAS Registry Number

1528-49-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCC)C(=O)OCCCCCC

InChI Identifier

InChI=1S/C27H42O6/c1-4-7-10-13-18-31-25(28)22-16-17-23(26(29)32-19-14-11-8-5-2)24(21-22)27(30)33-20-15-12-9-6-3/h16-17,21H,4-15,18-20H2,1-3H3

InChI Key

MXHBQKVKHGQWRB-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
11726.0 Log mg/kg [6600:21000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000653	Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.463 Applicability Domain 0.463 Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.427 Applicability Domain 0.59 Statistical Significance 3.00e-05 Supporting Reference Compounds 12 E-value 0.233548
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.408 Statistical Significance 2.00e-05 Supporting Reference Compounds 2 E-value 0.155698
Click to view 3D structure	Equilibrative nucleoside transporter 2	O54699	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 6.90e-04 Supporting Reference Compounds 1 E-value 5.3716
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.59 Statistical Significance 0.008 Supporting Reference Compounds 201 E-value 62.2015
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.327 Statistical Significance 0.0027 Supporting Reference Compounds 1 E-value 21.0971
Click to view 3D structure	Cytosolic phospholipase A2 beta	P0C869	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.413 Statistical Significance 4.30e-04 Supporting Reference Compounds 4 E-value 3.34752
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.446 Statistical Significance 0.0085 Supporting Reference Compounds 127 E-value 66.094
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.413 Statistical Significance 0.0062 Supporting Reference Compounds 102 E-value 48.1108
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.408 Statistical Significance 0.0558 Supporting Reference Compounds 562 E-value 434.71
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.375 Statistical Significance 0.031 Supporting Reference Compounds 372 E-value 241.177
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.375 Statistical Significance 0.0182 Supporting Reference Compounds 242 E-value 141.452
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.375 Statistical Significance 0.0277 Supporting Reference Compounds 332 E-value 215.409
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.375 Statistical Significance 0.014 Supporting Reference Compounds 172 E-value 109.3
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.408 Statistical Significance 0.0205 Supporting Reference Compounds 241 E-value 159.902
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.375 Statistical Significance 0.0457 Supporting Reference Compounds 472 E-value 355.849
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.375 Statistical Significance 0.0377 Supporting Reference Compounds 407 E-value 293.881
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.408 Statistical Significance 0.0701 Supporting Reference Compounds 823 E-value 546.034
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.298 Low confidence Statistical Significance 8.80e-04 Supporting Reference Compounds 2 E-value 6.85073
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.296 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 15.1806
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.408 Statistical Significance 0.0914 Supporting Reference Compounds 955 E-value 711.542
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.59 Statistical Significance 0.0081 Supporting Reference Compounds 57 E-value 63.0579
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.302 Statistical Significance 0.0291 Supporting Reference Compounds 425 E-value 226.93
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.322 Statistical Significance 0.0111 Supporting Reference Compounds 80 E-value 86.5683
Click to view 3D structure	Neutral ceramidase	Q9NR71	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 6.40e-04 Supporting Reference Compounds 1 E-value 4.98235