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Record Information
Version3.6
Creation Date2013-06-15 18:25:38 UTC
Update Date2016-02-11 08:10:02 UTC
HMDB IDHMDB60648
Secondary Accession NumbersNone
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
Hexafluoroisopropyl alcoholChEBI
HFIPChEBI
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 KeyInChIKey=BYEAHWXPCBROCE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassFluorohydrins
Direct ParentFluorohydrins
Alternative Parents
Substituents
  • Secondary alcohol
  • Fluorohydrin
  • 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
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
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 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 LinkHMDB60648
Metagene LinkHMDB60648
METLIN IDNot Available
PubChem Compound13529
PDB IDNot Available
ChEBI ID63104
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available