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
2-(2-methoxyphenyl)acetic acid
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

Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin 2-Methoxyphenylacetic acidhumanurineC9H10O3166.062994182 Publications
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