ChemFOnt: Showing chemical card for 2-(3,5-dimethoxyphenyl)acetic acid (CFc000111836)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:44 UTC

Chemfont ID

CFc000111836

Molecule Identification

Common Name

2-(3,5-dimethoxyphenyl)acetic acid

Definition

2-(3,5-dimethoxyphenyl)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid. It is generated by Dehydroxylase enzyme via a -4p-dehydroxylation-of-substituted-benzene reaction. This -4p-dehydroxylation-of-substituted-benzene occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,5-Dimethoxyphenyl)acetate	Generator
3,5-Dimethoxyphenylacetate	HMDB

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.202

Monoisotopic Molecular Weight

196.073558866

IUPAC Name

2-(3,5-dimethoxyphenyl)acetic acid

Traditional Name

(3,5-dimethoxyphenyl)acetic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)

InChI Key

FFPAFDDLAGTGPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131427)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.13 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.84	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	4	ChemAxon
Refractivity	50.29 m³·mol⁻¹	ChemAxon
Polarizability	19.84 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

HMDB0131427

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

121945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138316

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3,5-dimethoxyphenyl)acetic acid (CFc000111836)

MOL for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

3D MOL for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

3D SDF for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

3D-SDF for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

PDB for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

3D PDB for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

SMILES for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

INCHI for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

Structure for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)

3D Structure for CFc000111836 (2-(3,5-dimethoxyphenyl)acetic acid)