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Record Information
Version3.6
Creation Date2012-09-06 15:16:51 UTC
Update Date2016-02-11 01:32:15 UTC
HMDB IDHMDB15290
Secondary Accession NumbersNone
Metabolite Identification
Common NameHalothane
DescriptionA nonflammable, halogenated, hydrocarbon anesthetic that provides relatively rapid induction with little or no excitement. Analgesia may not be adequate. nitrous oxide is often given concomitantly. Because halothane may not produce sufficient muscle relaxation, supplemental neuromuscular blocking agents may be required. (From AMA Drug Evaluations Annual, 1994, p178)
Structure
Thumb
Synonyms
ValueSource
1,1,1-trifluoro-2-bromo-2-ChloroethaneChEBI
1,1,1-trifluoro-2-chloro-2-BromoethaneChEBI
1-bromo-1-chloro-2,2,2-TrifluoroethaneChEBI
2,2,2-trifluoro-1-chloro-1-BromoethaneChEBI
2-bromo-2-chloro-1,1,1-TrifluoroethaneChEBI
BromochlorotrifluoroethaneChEBI
FluothaneChEBI
NarcotaneChEBI
PhthorothanumChEBI
RhodialothanChEBI
AlotanoHMDB
BromchlortrifluoraethanumHMDB
CF3CHCLBRHMDB
FluorotaneHMDB
FluorothaneHMDB
Freon 123b1HMDB
FtorotanHMDB
FtuorotanHMDB
HalothanHMDB
Narcotann ne-spofaHMDB
Chemical FormulaC2HBrClF3
Average Molecular Weight197.382
Monoisotopic Molecular Weight195.890225001
IUPAC Name2-bromo-2-chloro-1,1,1-trifluoroethane
Traditional Namehalothane
CAS Registry Number151-67-7
SMILES
FC(F)(F)C(Cl)Br
InChI Identifier
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
InChI KeyInChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organofluorides. These are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Organobromide
  • Alkyl halide
  • Alkyl fluoride
  • Alkyl chloride
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug
Biofunction
  • Anesthetics
  • Anesthetics, Inhalation
  • General Anesthetics
Application
  • Pharmaceutical
Cellular locations
  • Cytoplasm
  • Extracellular
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-118 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.81e+00 g/LNot Available
LogP2.7Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.81 mg/mLALOGPS
logP2.5ALOGPS
logP2.12ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.63 m3·mol-1ChemAxon
Polarizability9.78 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
MSMass Spectrum (Electron Ionization)splash10-014j-2900000000-e961932e23eafc2cc0a5View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01159
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01159
  • Not Applicable
details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiofluidValueOriginal ageOriginal sexOriginal conditionComments
Blood0-5 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0-3 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01159
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3441
KEGG Compound IDC07515
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHalothane
NuGOwiki LinkHMDB15290
Metagene LinkHMDB15290
METLIN IDNot Available
PubChem Compound3562
PDB IDNot Available
ChEBI ID5615
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bovill JG: Inhalation anaesthesia: from diethyl ether to xenon. Handb Exp Pharmacol. 2008;(182):121-42. doi: 10.1007/978-3-540-74806-9_6. [18175089 ]