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Record Information
Version3.6
Creation Date2012-09-06 15:00:52 UTC
Update Date2016-02-11 01:27:57 UTC
HMDB IDHMDB14023
Secondary Accession NumbersNone
Metabolite Identification
Common Namepara-Trifluoromethylphenol
Descriptionpara-Trifluoromethylphenol is only found in individuals that have used or taken Fluoxetine. para-Trifluoromethylphenol is a metabolite of Fluoxetine. Para-trifluoromethylphenol belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.
Structure
Thumb
Synonyms
ValueSource
4-HydroxybenzotrifluorideChEBI
4-TrifluoromethylphenolChEBI
ALPHA,ALPHA,ALPHA-trifluoro-P-CRESOLChEBI
a,a,a-trifluoro-P-CRESOLGenerator
α,α,α-trifluoro-P-cresolGenerator
Chemical FormulaC7H5F3O
Average Molecular Weight162.1092
Monoisotopic Molecular Weight162.029249397
IUPAC Name4-(trifluoromethyl)phenol
Traditional Nameα,α,α-trifluoro-P-cresol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C(F)(F)F
InChI Identifier
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChI KeyInChIKey=BAYGVMXZJBFEMB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenols and derivatives. These are compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentPhenols and derivatives
Alternative Parents
Substituents
  • Phenol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
Application
  • Pharmaceutical, waste
Cellular locations
  • Extracellular
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 Solubility5.06 mg/mLALOGPS
logP2.65ALOGPS
logP2.55ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.39ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.01 m3·mol-1ChemAxon
Polarizability12.23 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00198
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID61191
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB14023
Metagene LinkHMDB14023
METLIN IDNot Available
PubChem Compound67874
PDB IDFCR
ChEBI ID42578
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available