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Record Information
Version1.0
Created at2020-07-28 20:16:56 UTC
Updated at2020-12-07 19:12:21 UTC
CannabisDB IDCDB006226
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameO-Phenylphenol
Description2-Biphenylol, also known as 2-hydroxybiphenyl or O-phenylphenol, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 2-Biphenylol has been detected, but not quantified in, lemons (Citrus limon). This could make 2-biphenylol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Biphenylol.
Structure
Thumb
Synonyms
Chemical FormulaC12H10O
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
IUPAC Name[1,1'-biphenyl]-2-ol
Traditional Nameo-phenylphenol
CAS Registry Number90-43-7
SMILES
OC1=CC=CC=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
InChI KeyLLEMOWNGBBNAJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point56°CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.7 mg/mL at 25°CNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.21ALOGPS
logP3.32ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.69ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.18 m³·mol⁻¹ChemAxon
Polarizability18.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
MS/MS
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032582
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010519
KNApSAcK IDNot Available
Chemspider ID13839012
KEGG Compound IDC02499
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBiphenyl-2-ol
METLIN IDNot Available
PubChem Compound7017
PDB IDNot Available
ChEBI ID17043
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]
  2. Cuypers E, Vanhove W, Gotink J, Bonneure A, Van Damme P, Tytgat J: The use of pesticides in Belgian illicit indoor cannabis plantations. Forensic Sci Int. 2017 Aug;277:59-65. doi: 10.1016/j.forsciint.2017.05.016. Epub 2017 May 25. [PubMed:28609661 ]