ChemFOnt: Showing chemical card for 4-hydroxy-2,3-dimethoxybenzoic acid (CFc000122496)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:43 UTC

Chemfont ID

CFc000122496

Molecule Identification

Common Name

4-hydroxy-2,3-dimethoxybenzoic acid

Definition

4-hydroxy-2,3-dimethoxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxy-2-methoxybenzoic acid. It is generated by Catechol O-methyltransferase (P21964) enzyme via a catechol-O-methylation-pattern1 reaction. This catechol-O-methylation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-2,3-dimethoxybenzoate	Generator

Chemical Formula

C₉H₁₀O₅

Average Molecular Weight

198.174

Monoisotopic Molecular Weight

198.052823422

IUPAC Name

4-hydroxy-2,3-dimethoxybenzoic acid

Traditional Name

4-hydroxy-2,3-dimethoxybenzoic acid

CAS Registry Number

None

SMILES

COC1=C(O)C=CC(C(O)=O)=C1OC

InChI Identifier

InChI=1S/C9H10O5/c1-13-7-5(9(11)12)3-4-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)

InChI Key

CHHQEMBTCQDAHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid
Methoxybenzene
Benzoyl
Phenol ether
Phenoxy compound
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142087)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.89 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.01	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.22 m³·mol⁻¹	ChemAxon
Polarizability	18.6 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

HMDB0142087

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093339

KNApSAcK ID

Not Available

Chemspider ID

13936813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19073799

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-2,3-dimethoxybenzoic acid (CFc000122496)

MOL for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

3D MOL for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

3D SDF for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

3D-SDF for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

PDB for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

3D PDB for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

SMILES for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

INCHI for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

Structure for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)

3D Structure for CFc000122496 (4-hydroxy-2,3-dimethoxybenzoic acid)