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Record Information
Version3.6
Creation Date2013-07-09 16:14:06 UTC
Update Date2016-02-11 08:17:26 UTC
HMDB IDHMDB61037
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,4'-methanol-bisbenzonitrile
Description4,4'-methanol-bisbenzonitrile is a metabolite of letrozole. Letrozole (trade name Femara) is an oral non-steroidal aromatase inhibitor for the treatment of hormonally-responsive breast cancer after surgery. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H10N2O
Average Molecular Weight234.2527
Monoisotopic Molecular Weight234.079312952
IUPAC Name4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile
Traditional Name4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile
CAS Registry NumberNot Available
SMILES
OC(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N
InChI Identifier
InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H
InChI KeyInChIKey=JNJWXPZHWUOYRZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzonitrile
  • Secondary alcohol
  • Nitrile
  • Carbonitrile
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
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
Water Solubility0.028 mg/mLALOGPS
logP1.98ALOGPS
logP2.7ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.81 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.6 m3·mol-1ChemAxon
Polarizability24.58 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00376
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB61037
Metagene LinkHMDB61037
METLIN IDNot Available
PubChem Compound10466550
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available