Identification

PhytoHub ID
PHUB000624
Name
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-methoxy-2-phenylacetic acid
InChI Key
DIWVBIXQCNRCFE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
SMILES
COC(C(O)=O)C1=CC=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.06e+01 g/l
LogS (ALOGPS)
-1.20
LogP (ALOGPS)
0.77
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
46.53
Refractivity
43.45500000000001
Polarizability
16.61585749070872
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.225182669327596
pKa (strongest acidic)
3.861250005322003
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Spectra from Online Resources

Record IDSourceDescriptionView
JP000540MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006335MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Olive, blackFruit, Drupes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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