4,4'-Biphenol (CHEM015511)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:52:53 UTC
Update Date2016-11-09 01:15:14 UTC
Accession NumberCHEM015511
Identification
Common Name4,4'-Biphenol
ClassSmall Molecule
DescriptionA member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4,4'-BiphenolChEBI
4,4'-BiphenyldiolChEBI
4,4'-DihydroxybiphenylChEBI
4,4'-DioxydiphenylChEBI
DODChEBI
p,P'-biphenolChEBI
p,P'-dihydroxybiphenylChEBI
4,4'-Dihydroxybiphenyl, (ar,ar'-diol)-isomerMeSH
4,4'-Dihydroxybiphenyl monosodium saltMeSH
4,4'-Dihydroxybiphenyl dipotassium saltMeSH
4,4'-DihydroxydiphenylMeSH
p,P'-diphenolMeSH
4,4'-Dihydroxybiphenyl ion (1+)MeSH
4,4'-DiphenyldiolMeSH
44'BP CPDMeSH
4,4'-Dihydroxybiphenyl disodium saltMeSH
Chemical FormulaC12H10O2
Average Molecular Mass186.210 g/mol
Monoisotopic Mass186.068 g/mol
CAS Registry Number92-88-6
IUPAC Name[1,1'-biphenyl]-4,4'-diol
Traditional Name[1,1'-biphenyl]-4,4'-diol
SMILESOC1=CC=C(C=C1)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
InChI KeyVCCBEIPGXKNHFW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenols
Direct ParentBiphenols
Alternative Parents
Substituents
  • Biphenol
  • Biphenyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 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 Solubility0.29 g/LALOGPS
logP2.45ALOGPS
logP3.01ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.64ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.16 m³·mol⁻¹ChemAxon
Polarizability20 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-864e152715fd4b4a6383Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-95addabfcc7b54c17bb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a70-2900000000-5aad92b522573539f053Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-4386596dd818abaa6bd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-cdc6ebd1187ec493dfe1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-abc6b4938d32dad72a36Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link4,4%27-Biphenol
Chemspider IDNot Available
ChEBI ID34367
PubChem Compound ID7112
Kegg Compound IDC14297
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22515182