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

Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

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

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Quercetin 2,4,6-Trihydroxybenzoic acidin vitro (human)duodenal juicegut microbiota metaboliteC7H6O5170.021523293 Publications
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