Showing metabocard for 1,3-Benzenediol (BMDB0109751)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:45:30 UTC
Update Date2020-05-07 14:45:06 UTC
BMDB IDBMDB0109751
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3-Benzenediol
Description1,3-Benzenediol, also known as resorcin or m-hydroquinone, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 1,3-Benzenediol exists in all living organisms, ranging from bacteria to humans. Based on a literature review a small amount of articles have been published on 1,3-Benzenediol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,3-DihydroxybenzeneChEBI
1,3-DihydroxybenzolChEBI
m-HydroquinoneChEBI
m-HydroxyphenolChEBI
ResorcinChEBI
ResorzinChEBI
Resorcinol disodium saltMeSH
Resorcinol, monocopper (2+) saltMeSH
1,3-BenzenediolChEBI
1,3-Dihydroxy-benzeneHMDB
3-HydroxyphenolHMDB
FEMA 3589HMDB
m-BenzenediolHMDB
m-DihydroxybenzeneHMDB
m-DioxybenzeneHMDB
m-Hydroxy-phenolHMDB
Resorcinol, 8ciHMDB
RezorsineHMDB
Benzene-1,3-DiolHMDB
ResorcinolHMDB
Chemical FormulaC6H6O2
Average Molecular Weight110.1106
Monoisotopic Molecular Weight110.036779436
IUPAC Namebenzene-1,3-diol
Traditional Nameresorcinol
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=CC=C1
InChI Identifier
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChI KeyGHMLBKRAJCXXBS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
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
logP0.7ALOGPS
logP1.37ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.02 m³·mol⁻¹ChemAxon
Polarizability10.75 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
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0032037
DrugBank IDDB11085
Phenol Explorer Compound ID663
FooDB IDFDB008738
KNApSAcK IDC00002671
Chemspider ID4878
KEGG Compound IDC01751
BioCyc IDCPD-623
BiGG IDNot Available
Wikipedia LinkResorcinol
METLIN IDNot Available
PubChem Compound5054
PDB IDRCO
ChEBI ID27810
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available