ChemFOnt: Showing chemical card for Benzene-1,2,3-tricarboxylic acid (CFc000228513)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:28 UTC

Chemfont ID

CFc000228513

Molecule Identification

Common Name

Benzene-1,2,3-tricarboxylic acid

Definition

Benzene-1,2,3-tricarboxylic acid, also known as 1,2,3-benzenetricarboxylate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review a significant number of articles have been published on Benzene-1,2,3-tricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzene-1,2,3-tricarboxylate	Generator
1,2,3-Benzenetricarboxylate	MeSH
1,2,3-Benzyltricarboxylate	MeSH
Benzene 1,2,3-tricarboxylic acid	MeSH
Benzene 1,2,3-tricarboxylic acid, copper salt	MeSH
Benzene-123-tricarboxylatehemimellitic acid	ChEMBL
Benzene-123-tricarboxylatehemimellitate	Generator

Chemical Formula

C₉H₆O₆

Average Molecular Weight

210.141

Monoisotopic Molecular Weight

210.016437913

IUPAC Name

benzene-1,2,3-tricarboxylic acid

Traditional Name

hemimellitic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC(C(O)=O)=C1C(O)=O

InChI Identifier

InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

InChI Key

UJMDYLWCYJJYMO-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
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.95	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.83 m³·mol⁻¹	ChemAxon
Polarizability	17.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11288

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzene-1,2,3-tricarboxylic acid (CFc000228513)

MOL for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

3D MOL for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

3D SDF for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

3D-SDF for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

PDB for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

3D PDB for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

SMILES for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

INCHI for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

Structure for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)

3D Structure for CFc000228513 (Benzene-1,2,3-tricarboxylic acid)