Identification

PhytoHub ID
PHUB001130
Name
2-Methoxyphenylacetic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.176
Monoisotopic Mass
166.062994182
Chemical Formula
C9H10O3
IUPAC Name
benzeneacetic acid, 2-methoxy-
InChI Key
IVEWTCACRDEAOB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
SMILES
COC1=CC=CC=C1CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.24e+00 g/l
LogS (ALOGPS)
-1.87
LogP (ALOGPS)
1.67
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
46.53
Refractivity
43.8288
Polarizability
16.717943661534882
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.836547743502821
pKa (strongest acidic)
4.11800146198128
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylacetic acids

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenol ethers
Super-class
Benzenoids
Sub-class
Anisoles
Direct Parent Name
Anisoles
Alternative Parent Names
["Alkyl aryl ethers", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound"]

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin 2-Methoxyphenylacetic acidhumanurinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC9H10O3166.062994182 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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