2,4,6-Trihydroxybenzoic acid
Showing entry for 2,4,6-Trihydroxybenzoic acid
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
Structure for 2,4,6-Trihydroxybenzoic acid
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
External Links
- PubChem
- 66520
- Chemistry Dashboard
- DTXSID1058890
- FooDB (Compounds)
- FDB000823
- PeakForestCompound
- 000777
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 Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show 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 Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found