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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2020-02-26 21:41:20 UTC
HMDB IDHMDB0015290
Secondary Accession Numbers
  • HMDB15290
Metabolite Identification
Common NameHalothane
DescriptionHalothane, also known as narcotane or phthorothanum, belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Halothane is a drug which is used for the induction and maintenance of general anesthesia. Halothane is possibly neutral. Halothane is a potentially toxic compound. Halothane is metabolized in the liver, primarily by CYP2E1, and to a lesser extent by CYP3A4 and CYP2A6. It does so by decreasing the extent of gap junction mediated cell-cell coupling and altering the activity of the channels that underlie the action potential. Its immobilizing effects have been attributed to its binding to potassium channels in cholinergic neurons. nitrous oxide is often given concomitantly. Treatment should be aimed at maintaining respiratory function (by moving the patient to fresh air or inserting an emergency airway with respiratory support) and cardiovascular function.
Structure
Data?1582753280
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
NarcotanHMDB
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
Description belongs to the class of organic compounds known as organofluorides. Organofluorides 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
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Role

Industrial application:

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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mk-2900000000-b9380ce034e632d13402Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-22f95ee41cfa595e0b94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-b33703eb3b6a5c2081b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-6147e552fc5d064b7171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-d1429848e3c55176452cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-d1429848e3c55176452cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-d1429848e3c55176452cSpectrum
MSMass Spectrum (Electron Ionization)splash10-014j-2900000000-e961932e23eafc2cc0a5Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01159
Phenol Explorer Compound 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
Food Biomarker OntologyNot Available
VMH IDNot Available
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 ]