Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2020-02-24 19:10:15 UTC
Primary IDFDB000823
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4,6-Trihydroxybenzoic acid
Description2,4,6-Trihydroxybenzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 2,4,6-Trihydroxybenzoic acid is found, on average, in the highest concentration within garden onions (Allium cepa). 2,4,6-Trihydroxybenzoic acid has also been detected, but not quantified in, several different foods, such as garden onion (var.), green onion, onion-family vegetables, red onion, and welsh onions (Allium fistulosum). This could make 2,4,6-trihydroxybenzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,6-Trihydroxybenzoic acid.
CAS Number83-30-7
Structure
Thumb
Synonyms
SynonymSource
2,4,6-TrihydroxybenzoateGenerator
Sodium 2,4,6-trihydroxybenzoateMeSH
2,4, 6-Trihydroxy benzoic acidHMDB
2,4,6-Trichydroxybenzoic acidHMDB
2,4,6-Trihydroxy benzoic acidHMDB
2,4,6-Trihydroxy-benzoic acidHMDB
2,4,6-Trihydroxybenzene carboxylic acidHMDB
Phloroglucincarboxylic acidHMDB
Phloroglucinic acidHMDB
Phloroglucinol carboxylic acidHMDB
Phloroglucinolcarboxylic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility5.97 g/LALOGPS
logP1.12ALOGPS
logP2.02ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.26 m³·mol⁻¹ChemAxon
Polarizability14.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H6O5
IUPAC name2,4,6-trihydroxybenzoic acid
InChI IdentifierInChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
InChI KeyIBHWREHFNDMRPR-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=C(O)C=C(O)C=C1O
Average Molecular Weight170.1195
Monoisotopic Molecular Weight170.021523302
Classification
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Trihydroxybenzoic acid
  • Hydroxybenzoic acid
  • Salicylic acid
  • Salicylic acid or derivatives
  • Benzenetriol
  • Benzoic acid
  • Phloroglucinol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 49.42%; H 3.55%; O 47.02%DFC
Melting PointMp 207-210 dec. (monohydrate)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,4,6-Trihydroxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0umi-2900000000-817c3b11ae8bfc6972f8Spectrum
Predicted GC-MS2,4,6-Trihydroxybenzoic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xu-5009300000-7bf303dc808837ac6b87Spectrum
Predicted GC-MS2,4,6-Trihydroxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0900000000-6f5a05f0a1f1fabc7b5eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-9bbbbeb14dc5d16721d6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2900000000-110073efc9a8e36a1d97Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-0900000000-42ad88f59d34042c63daSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-696835a012e60ef9aa7bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-5900000000-76b76d65bdfedc16269cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0900000000-622e0d10b47d1b353c5eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3900000000-86a860b7cde8b3efdfb3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9200000000-ff5f97465ce4e49ed564Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gdi-0900000000-3d15d946106151761f4dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-4900000000-869402c47c6ca0c6f385Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-8157d90880aa15c28ac1Spectrum
NMRNot Available
ChemSpider ID59891
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID66520
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29649
CRC / DFC (Dictionary of Food Compounds) IDBJJ33-Y:BJJ33-Y
EAFUS IDNot Available
Dr. Duke IDPHLOROGLUCINOL-CARBOXYLIC-ACID
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).