Identification

PhytoHub ID
PHUB001129
Name
2,4,6-Trihydroxybenzoic acid
Systematic Name
2,4,6-Trihydroxybenzoic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.12
Monoisotopic Mass
170.021523293
Chemical Formula
C7H6O5
IUPAC Name
2,4,6-trihydroxybenzoic acid
InChI Key
IBHWREHFNDMRPR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
SMILES
OC(=O)C1=C(O)C=C(O)C=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
5.97e+00 g/l
LogS (ALOGPS)
-1.46
LogP (ALOGPS)
1.12
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
1
Polar Surface Area
97.99000000000001
Refractivity
39.2569
Polarizability
14.657401035337196
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.466121618950358
pKa (strongest acidic)
1.9549562512491658
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow 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", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phloroglucinols and derivatives", "Polyols", "Salicylic acids", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phloroglucinol derivative", "Polyol", "Salicylic acid", "Salicylic acid or derivatives", "Trihydroxybenzoic acid", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
QuercetinAcerolaFruit, Tropical fruits PublicationsShow
QuercetinAmerican cranberryFruit, Berries PublicationsShow
QuercetinAngelicaHerbs and Spices PublicationsShow
QuercetinAppleFruit, Pomes PublicationsShow
QuercetinApple juiceBeverages, Non-alcoholic PublicationsShow
QuercetinBlack teaTeas and herbal teas PublicationsShow
QuercetinBlackberryFruit, Berries PublicationsShow
QuercetinBroccoliVegetables, Cabbages PublicationsShow
QuercetinCherry tomatoVegetables, Fruit vegetables PublicationsShow
QuercetinEuropean cranberryFruit, Berries PublicationsShow
QuercetinGreen teaTeas and herbal teas PublicationsShow
QuercetinLettuceVegetables, Leaf vegetables PublicationsShow
QuercetinOnionVegetables, Onion-family PublicationsShow
QuercetinOrange juiceBeverages, Non-alcoholic PublicationsShow
QuercetinParsnipVegetables, Root vegetables PublicationsShow
QuercetinTomatoVegetables, Fruit vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin 2,4,6-Trihydroxybenzoic acidin vitro (human)duodenal juicegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC7H6O5170.021523293 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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