ChemFOnt: Showing chemical card for 3,5-dimethoxybenzoic acid (CFc000107904)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:25:59 UTC

Chemfont ID

CFc000107904

Molecule Identification

Common Name

3,5-dimethoxybenzoic acid

Definition

3,5-dimethoxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,5-dimethoxyphenyl)propanoic acid. It is generated by unspecified-gutmicro enzyme via a beta-oxidation-of-carbxoylic-acid reaction. This beta-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dimethoxybenzoate	Generator
35-Dimethoxybenzoic acid	ChEMBL, HMDB
35-Dimethoxybenzoate	Generator, HMDB

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.175

Monoisotopic Molecular Weight

182.057908802

IUPAC Name

3,5-dimethoxybenzoic acid

Traditional Name

3,5-dimethoxybenzoic acid

CAS Registry Number

None

SMILES

COC1=CC(=CC(OC)=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)

InChI Key

IWPZKOJSYQZABD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 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

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127495)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.51 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.32	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.24 m³·mol⁻¹	ChemAxon
Polarizability	17.98 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

HMDB0127495

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086357

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

Not Available

PDB ID

Not Available

ChEBI ID

142601

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-dimethoxybenzoic acid (CFc000107904)

MOL for CFc000107904 (3,5-dimethoxybenzoic acid)

3D MOL for CFc000107904 (3,5-dimethoxybenzoic acid)

3D SDF for CFc000107904 (3,5-dimethoxybenzoic acid)

3D-SDF for CFc000107904 (3,5-dimethoxybenzoic acid)

PDB for CFc000107904 (3,5-dimethoxybenzoic acid)

3D PDB for CFc000107904 (3,5-dimethoxybenzoic acid)

SMILES for CFc000107904 (3,5-dimethoxybenzoic acid)

INCHI for CFc000107904 (3,5-dimethoxybenzoic acid)

Structure for CFc000107904 (3,5-dimethoxybenzoic acid)

3D Structure for CFc000107904 (3,5-dimethoxybenzoic acid)