Identification

PhytoHub ID
PHUB001920
Name
3'-Methoxy-4'-hydroxyphenylacetic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.175
Monoisotopic Mass
182.057908802
Chemical Formula
C9H10O4
IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)acetic acid
InChI Key
QRMZSPFSDQBLIX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
SMILES
COC1=CC(CC(O)=O)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
66.76
Refractivity
45.8097
Polarizability
17.727249614926905
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.892538176084046
pKa (strongest acidic)
3.7448569898637887
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
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Caffeic acid 3'-Methoxy-4'-hydroxyphenylacetic acidhumanNot AvailableC9H10O4182.057908802 Publications
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