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Record Information
Version4.0
Creation Date2012-09-06 15:16:51 UTC
Update Date2017-09-27 08:27:53 UTC
HMDB IDHMDB0015290
Secondary Accession Numbers
  • HMDB15290
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
NarcotanMeSH
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 KeyBCQZXOMGPXTTIC-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 Descriptors
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

Route of exposure:

  Parenteral:

Role

Industrial application:

  Pharmaceutical industry:

Indirect biological role:

Physiological effect

Health effect:

  Health condition:

    Gastrointestinal disorders:

    General disorders and administration site conditions:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-118 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.81 g/LNot Available
LogP2.7Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.81 g/LALOGPS
logP2.5ALOGPS
logP2.12ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.63 m³·mol⁻¹ChemAxon
Polarizability9.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mk-2900000000-b9380ce034e632d13402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-22f95ee41cfa595e0b94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-b33703eb3b6a5c2081b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-6147e552fc5d064b7171View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-d1429848e3c55176452cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-d1429848e3c55176452cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-d1429848e3c55176452cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-014j-2900000000-e961932e23eafc2cc0a5View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01159 details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01159 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
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. [PubMed:18175089 ]