Identification

PhytoHub ID
PHUB001258
Name
2-Hydroxy-4-methoxybenzoic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
168.1467
Monoisotopic Mass
168.042258744
Chemical Formula
C8H8O4
IUPAC Name
2-hydroxy-4-methoxybenzoic acid
InChI Key
MRIXVKKOHPQOFK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
SMILES
COC1=CC(O)=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.47e+00 g/l
LogS (ALOGPS)
-1.68
LogP (ALOGPS)
1.82
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
66.76
Refractivity
41.7583
Polarizability
15.870203950371982
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.856035694706828
pKa (strongest acidic)
3.085730456933127
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside 2-Hydroxy-4-methoxybenzoic acidhumanfaeces, urineC8H8O4168.042258744 Publications
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