Showing metabocard for 1,2,3-Trihydroxybenzene (BMDB0096084)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:56 UTC
Update Date2020-05-05 18:40:45 UTC
BMDB IDBMDB0096084
Secondary Accession Numbers
  • BMDB96084
Metabolite Identification
Common Name1,2,3-Trihydroxybenzene
Description1,2,3-Trihydroxybenzene, also known as pyrogallic acid or 1,2,3-benzenetriol, belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring. Based on a literature review a significant number of articles have been published on 1,2,3-Trihydroxybenzene.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,2,3-BenzenetriolChEBI
Benzene-1,2,3-triolChEBI
Pyrogallic acidChEBI
PyrogallolKegg
PyrogallateGenerator
Acid, pyrogallicMeSH
1,2,3-Benzenetriol (acd/name 4.0)HMDB
1,2,3-Trihydroxy-benzeneHMDB
1,2,3-TrihydroxybenzenHMDB
2,3-DihydroxyphenolHMDB
C.I. oxidation base 32HMDB
Fouramine base apHMDB
Fouramine brown apHMDB
Fourrine 85HMDB
Fourrine PGHMDB
PhenolHMDB
PiralHMDB
PyroHMDB
1,2,3-TrihydroxybenzeneHMDB
Chemical FormulaC6H6O3
Average Molecular Weight126.11
Monoisotopic Molecular Weight126.031694058
IUPAC Namebenzene-1,2,3-triol
Traditional Namepyrogallol
CAS Registry NumberNot Available
SMILES
[H]OC1=CC=CC(O[H])=C1O[H]
InChI Identifier
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
InChI KeyWQGWDDDVZFFDIG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenetriols and derivatives
Direct Parent5-unsubstituted pyrrogallols
Alternative Parents
Substituents
  • 5-unsubstituted pyrrogallol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.34ALOGPS
logP1.06ChemAxon
logS-0.39ALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32 m³·mol⁻¹ChemAxon
Polarizability11.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0013674
DrugBank IDNot Available
Phenol Explorer Compound ID655
FooDB IDFDB008735
KNApSAcK IDC00002670
Chemspider ID13835557
KEGG Compound IDC01108
BioCyc IDPYROGALLOL
BiGG IDNot Available
Wikipedia LinkPyrogallol
METLIN IDNot Available
PubChem Compound1057
PDB IDNot Available
ChEBI ID16164
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available