Identification

PhytoHub ID
PHUB001279
Name
Methyl-3,4-dihydroxybenzoate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
168.148
Monoisotopic Mass
168.042258738
Chemical Formula
C8H8O4
IUPAC Name
methyl 3,4-dihydroxybenzoate
InChI Key
CUFLZUDASVUNOE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
SMILES
COC(=O)C1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.44e+00 g/l
LogS (ALOGPS)
-1.49
LogP (ALOGPS)
1.40
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
66.76
Refractivity
42.045100000000005
Polarizability
16.048442180446536
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.841516231146017
pKa (strongest acidic)
8.563514116163246
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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 Methyl-3,4-dihydroxybenzoatehumanfaeces, serum, urineC8H8O4168.042258738 Publications
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