ChemFOnt: Showing chemical card for 2,4,5-trihydroxybenzoic acid (CFc000106900)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:31 UTC

Chemfont ID

CFc000106900

Molecule Identification

Common Name

2,4,5-trihydroxybenzoic acid

Definition

2,4,5-trihydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,4-dihydroxybenzoic acid. It is generated by cyp2e1 enzyme via a hydroxylation-of-benzene-ortho-to-strongly-edg reaction. This hydroxylation-of-benzene-ortho-to-strongly-edg occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,5-Trihydroxybenzoate	Generator

Chemical Formula

C₇H₆O₅

Average Molecular Weight

170.12

Monoisotopic Molecular Weight

170.021523293

IUPAC Name

2,4,5-trihydroxybenzoic acid

Traditional Name

2,4,5-trihydroxybenzoic acid

CAS Registry Number

None

SMILES

OC(=O)C1=CC(O)=C(O)C=C1O

InChI Identifier

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

InChI Key

GPDXFYPVHRESMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Trihydroxybenzoic acid
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
Hydroxyquinol derivative
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126491)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.23 g/L	ALOGPS
logP	1.08	ALOGPS
logP	1.37	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-5.9	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	14.71 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

HMDB0126491

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69129

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,5-trihydroxybenzoic acid (CFc000106900)

MOL for CFc000106900 (2,4,5-trihydroxybenzoic acid)

3D MOL for CFc000106900 (2,4,5-trihydroxybenzoic acid)

3D SDF for CFc000106900 (2,4,5-trihydroxybenzoic acid)

3D-SDF for CFc000106900 (2,4,5-trihydroxybenzoic acid)

PDB for CFc000106900 (2,4,5-trihydroxybenzoic acid)

3D PDB for CFc000106900 (2,4,5-trihydroxybenzoic acid)

SMILES for CFc000106900 (2,4,5-trihydroxybenzoic acid)

INCHI for CFc000106900 (2,4,5-trihydroxybenzoic acid)

Structure for CFc000106900 (2,4,5-trihydroxybenzoic acid)

3D Structure for CFc000106900 (2,4,5-trihydroxybenzoic acid)