1,2,4-Trihydroxybenzene (CHEM025572)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:28:40 UTC
Update Date2016-11-09 01:18:07 UTC
Accession NumberCHEM025572
Identification
Common Name1,2,4-Trihydroxybenzene
ClassSmall Molecule
DescriptionA benzenetriol carrying hydroxy groups at positions 1, 2 and 4.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,4-BenzenetriolChEBI
1,2,4-TrihydroxybenzeneChEBI
HydroxyhydroquinoneChEBI
HydroxyquinolChEBI
Chemical FormulaC6H6O3
Average Molecular Mass126.110 g/mol
Monoisotopic Mass126.032 g/mol
CAS Registry Number533-73-3
IUPAC Namebenzene-1,2,4-triol
Traditional Name1,2,4-benzenetriol
SMILESOC1=CC(O)=C(O)C=C1
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility44.1 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-000f-4695000000-0e7b00d07e6a3c359568Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00fr-4293000000-a11381d4bdaefc83f2c3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-6900000000-54a0c4eb4c619c18738bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-d44444d15ec9b6453a1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-522e71e126c4cece45cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9100000000-df831dc9f466d0357fe5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-236a5b8cc88f6db25ec6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-9ccecbf65ebe17091976Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9100000000-e1b9d720d7dd15d9891aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-5fac22aad109814b92ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9200000000-c9f30c8393a1943c70d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d4cb022eee41ee3db9aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0900000000-55d491036b0cd675dc6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-6afe8637582ac35d689aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pcc-9000000000-78a1aa060545fd757f8fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0124831
FooDB IDFDB004373
Phenol Explorer IDNot Available
KNApSAcK IDC00031480
BiGG IDNot Available
BioCyc IDCPD-8130
METLIN IDNot Available
PDB IDHQN
Wikipedia LinkBenzene-1,2,4-triol
Chemspider ID10331
ChEBI ID16971
PubChem Compound ID10787
Kegg Compound IDC02814
YMDB IDNot Available
ECMDB IDM2MDB004411
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21396889
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24578277
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24803113
4. Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis)