Showing metabocard for Benzene-1,2,4-triol (BMDB0109685)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:53 UTC
Update Date2020-05-05 18:40:52 UTC
BMDB IDBMDB0109685
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzene-1,2,4-triol
Descriptionbenzene-1,2,4-triol, also known as 1,2,4-benzenetriol or hydroxyhydroquinone, belongs to the class of organic compounds known as hydroxyquinols and derivatives. Hydroxyquinols and derivatives are compounds containing a 1,2,4-trihydroxybenzene moiety. A benzenetriol carrying hydroxy groups at positions 1, 2 and 4. benzene-1,2,4-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). benzene-1,2,4-triol exists in all living organisms, ranging from bacteria to humans. Outside of the human body, benzene-1,2,4-triol has been detected, but not quantified in, tea. This could make benzene-1,2,4-triol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,4-BenzenetriolChEBI
1,2,4-TrihydroxybenzeneChEBI
HydroxyhydroquinoneChEBI
HydroxyquinolChEBI
Chemical FormulaC6H6O3
Average Molecular Weight126.11
Monoisotopic Molecular Weight126.031694058
IUPAC Namebenzene-1,2,4-triol
Traditional Name1,2,4-benzenetriol
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
InChI KeyGGNQRNBDZQJCCN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxyquinols and derivatives. Hydroxyquinols and derivatives are compounds containing a 1,2,4-trihydroxybenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenetriols and derivatives
Direct ParentHydroxyquinols and derivatives
Alternative Parents
Substituents
  • Hydroxyquinol derivative
  • 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
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
logP0.26ALOGPS
logP1.06ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)9.39ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32 m³·mol⁻¹ChemAxon
Polarizability11.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-000f-4695000000-0e7b00d07e6a3c359568View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00fr-4293000000-a11381d4bdaefc83f2c3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-6900000000-54a0c4eb4c619c18738bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-d44444d15ec9b6453a1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-522e71e126c4cece45cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9100000000-df831dc9f466d0357fe5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-236a5b8cc88f6db25ec6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-9ccecbf65ebe17091976View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9100000000-e1b9d720d7dd15d9891aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-5fac22aad109814b92ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9200000000-c9f30c8393a1943c70d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d4cb022eee41ee3db9aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0900000000-55d491036b0cd675dc6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-6afe8637582ac35d689aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pcc-9000000000-78a1aa060545fd757f8fView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0124831
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004373
KNApSAcK IDC00031480
Chemspider ID10331
KEGG Compound IDC02814
BioCyc IDCPD-8130
BiGG IDNot Available
Wikipedia LinkBenzene-1,2,4-triol
METLIN IDNot Available
PubChem Compound10787
PDB IDHQN
ChEBI ID16971
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available