Identification

PhytoHub ID
PHUB000295
Name
p-Hydroxybenzoic acid
Systematic Name
4-Hydroxybenzoic acid
Synonyms
  • 4-Hydroxybenzene carboxylic acid
  • 4-Hydroxybenzoic acid
  • p-Hydroxybenzoic acid
CAS Number
99-96-7
Average Mass
138.122
Monoisotopic Mass
138.031694053
Chemical Formula
C7H6O3
IUPAC Name
4-hydroxybenzoic acid
InChI Key
FJKROLUGYXJWQN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
SMILES
OC(=O)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.19e+01 g/l
LogS (ALOGPS)
-1.06
LogP (ALOGPS)
1.58
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
35.2951
Polarizability
12.938026647621673
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.063011046171022
pKa (strongest acidic)
4.379964053135935
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Phenolic acid metabolites
Metabolite Sub-class
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Coumaric acid (p-)PolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Ferulic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Green tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Hydroxybenzoic acid derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds"]
External Descriptor Annotations
["monohydroxybenzoic acid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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