1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester (CED0135532)

Record Information

Version

1.0

Creation Date

2026-04-03 15:22:54 UTC

Update Date

2026-08-25 12:52:20 UTC

Accession Number

CHEM065405

Identification

Common Name

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester

Class

Small Molecule

Description

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester is an organic compound with the formula C9H14O7 and an average molecular weight of 234.20 g/mol. 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound is identified in four recorded sources: power cables within electrical and electronic equipment, cigar cigarettes in household cleaning and consumer products, and food contact materials and fermentation processes for beer under food, food processing and cookware. Exposure to this substance occurs through oral, inhalation, and touch routes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Trimethyl citric acid	Generator
1,2,3-Trimethyl 2-hydroxypropane-1,2,3-tricarboxylic acid	Generator

Chemical Formula

C₉H₁₄O₇

Average Molecular Mass

234.204 g/mol

Monoisotopic Mass

234.074 g/mol

CAS Registry Number

1587-20-8

IUPAC Name

1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate

Traditional Name

1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate

SMILES

COC(=O)CC(O)(CC(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3

InChI Key

HDDLVZWGOPWKFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

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

Property	Value	Source
Water Solubility	69.8 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	-0.89	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.93 m³·mol⁻¹	ChemAxon
Polarizability	21.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3030.0	Log mg/kg	[1700:5400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
494	Food contact materials	Food, food processing & cookware	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	2.10193
Click to view 3D structure	Solute carrier family 13 member 2	Q13183	Humans	Predicted (SEA)	9.03051
Click to view 3D structure	Na(+)/citrate cotransporter	Q8CJ44	Rattus norvegicus	Predicted (SEA)	9.03051
Click to view 3D structure	Na(+)/citrate cotransporter	Q67BT3	Mus musculus	Predicted (SEA)	9.03051
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	4.7488
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	297.228
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	1874.84
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	3917.92
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	4368.28
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase beta	P23467	Humans	Predicted (SEA)	404.582
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4492.76
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4280.46
Click to view 3D structure	Allene oxide synthase, chloroplastic	Q96242	Arabidopsis thaliana	Predicted (SEA)	141.997
Click to view 3D structure	Potassium voltage-gated channel subfamily KQT member 4	Q9JK96	Rattus norvegicus	Predicted (SEA)	232.613
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	5841.88
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	4519.15
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	4547.72
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	1532.46
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3649.42
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	488.504
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	204.043
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	5646.72
Click to view 3D structure	Histidine decarboxylase	P16453	Rattus norvegicus	Predicted (SEA)	167.532
Click to view 3D structure	Perilipin-1	O60240	Humans	Predicted (SEA)	2177.91
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	4.04816