ChemFOnt: Showing chemical card for 2,3,4-Trihydroxybenzoic acid (CFc000040432)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:55 UTC

Chemfont ID

CFc000040432

Molecule Identification

Common Name

2,3,4-Trihydroxybenzoic acid

Definition

2,3,4-Trihydroxybenzoic acid is a phenol constituent of Pachysandra terminalis. 2,3,4-Trihydroxybenzoic acid, along with other phenol compounds isolated from Pachysandra terminalis, showed significant antioxidant activity (PMID: 20939276 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4-Trihydroxybenzoate	Generator
234-Trihydroxybenzoic acid	HMDB
234-Trihydroxybenzoate	HMDB

Chemical Formula

C₇H₆O₅

Average Molecular Weight

170.1195

Monoisotopic Molecular Weight

170.021523302

IUPAC Name

2,3,4-trihydroxybenzoic acid

Traditional Name

2,3,4-trihydroxybenzoic acid

CAS Registry Number

610-02-6

SMILES

OC(=O)C1=C(O)C(O)=C(O)C=C1

InChI Identifier

InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)

InChI Key

BRRSNXCXLSVPFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
5-unsubstituted pyrrogallol
Benzenetriol
Benzoic acid
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD0-2059 )

Functional Ontology

Not Available

Urine (PMID: 19812218)

Source

Exogenous

Exogenous (HMDB: HMDB0059964)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.41 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.37	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.26 m³·mol⁻¹	ChemAxon
Polarizability	14.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059964

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11874

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4-Trihydroxybenzoic acid (CFc000040432)

MOL for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

3D MOL for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

3D SDF for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

3D-SDF for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

PDB for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

3D PDB for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

SMILES for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

INCHI for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

Structure for CFc000040432 (2,3,4-Trihydroxybenzoic acid)

3D Structure for CFc000040432 (2,3,4-Trihydroxybenzoic acid)