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Record Information
Version3.6
Creation Date2013-06-15 18:25:38 UTC
Update Date2017-08-18 12:45:58 UTC
HMDB IDHMDB0060648
Secondary Accession Numbers
  • HMDB60648
Metabolite Identification
Common NameHexafluoroisopropanol
DescriptionHexafluoroisopropanol is a metabolite of sevoflurane. Sevoflurane (1,1,1,3,3,3-hexafluoro-2-propane), also called fluoromethyl hexafluoroisopropyl ether, is a sweet-smelling, nonflammable, highly fluorinated methyl isopropyl ether used for induction and maintenance of general anesthesia. Together with desflurane, it is replacing isoflurane and halothane in modern anesthesiology. It is often administered in a mixture of nitrous oxide and oxygen. After desflurane, it is the volatile anesthetic with the fastest onset and offset. (Wikipedia)
Structure
Thumb
Synonyms
ValueSource
1,1,1,3,3,3-hexafluoro-2-HydroxypropaneChEBI
1,1,1,3,3,3-hexafluoro-2-PropanolChEBI
1,1,1,3,3,3-HexafluoroisopropanolChEBI
1,1,1,3,3,3-Hexafluoroisopropyl alcoholChEBI
2,2,2-trifluoro-1-(Trifluoromethyl)ethanolChEBI
2H-HexafluoroisopropanolChEBI
Bis(trifluoromethyl)methanolChEBI
hexafluoro-2-PropanolChEBI
HexafluoroisopropanolChEBI
Hexafluoroisopropyl alcoholChEBI
HFIPChEBI
HexafluoropropanolMeSH
Chemical FormulaC3H2F6O
Average Molecular Weight168.0378
Monoisotopic Molecular Weight168.000983916
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-ol
Traditional Namehexafluoroisopropanol
CAS Registry NumberNot Available
SMILES
OC(C(F)(F)F)C(F)(F)F
InChI Identifier
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
InChI KeyBYEAHWXPCBROCE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganohalogen compounds
Sub ClassHalohydrins
Direct ParentFluorohydrins
Alternative Parents
Substituents
  • Secondary alcohol
  • Fluorohydrin
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
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 Solubility3.76 mg/mLALOGPS
logP2.58ALOGPS
logP1.45ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.83 m3·mol-1ChemAxon
Polarizability7.74 Å3ChemAxon
Number of Rings0ChemAxon
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
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00862
      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 LinkHMDB0060648
      METLIN IDNot Available
      PubChem Compound13529
      PDB IDNot Available
      ChEBI ID63104
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available