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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:55 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. Based on a literature review a significant number of articles have been published on Halothane.
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 effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-118 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.81 g/LNot Available
LogP2.7Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.54430932474
DeepCCS[M-H]-123.56230932474
DeepCCS[M-2H]-159.20930932474
DeepCCS[M+Na]+133.83830932474
AllCCS[M+H]+136.832859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-132.232859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HalothaneFC(F)(F)C(Cl)Br850.5Standard polar33892256
HalothaneFC(F)(F)C(Cl)Br541.3Standard non polar33892256
HalothaneFC(F)(F)C(Cl)Br565.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Halothane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mk-2900000000-b9380ce034e632d134022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Halothane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014j-2900000000-e961932e23eafc2cc0a52014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 10V, Positive-QTOFsplash10-0002-0900000000-22f95ee41cfa595e0b942016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 20V, Positive-QTOFsplash10-0002-0900000000-b33703eb3b6a5c2081b72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 40V, Positive-QTOFsplash10-004i-0900000000-6147e552fc5d064b71712016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 10V, Negative-QTOFsplash10-0006-0900000000-d1429848e3c55176452c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 20V, Negative-QTOFsplash10-0006-0900000000-d1429848e3c55176452c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 40V, Negative-QTOFsplash10-0006-0900000000-d1429848e3c55176452c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 10V, Positive-QTOFsplash10-0002-0900000000-576b4613dcb239b66cf42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 20V, Positive-QTOFsplash10-0002-0900000000-576b4613dcb239b66cf42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 40V, Positive-QTOFsplash10-004i-1900000000-3ab70f32bc1768fc8deb2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 10V, Negative-QTOFsplash10-0006-0900000000-d1c062299d2fe297943d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 20V, Negative-QTOFsplash10-0006-0900000000-d1c062299d2fe297943d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halothane 40V, Negative-QTOFsplash10-0006-0900000000-d1c062299d2fe297943d2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01159 details
UrineExpected but not QuantifiedNot QuantifiedNot 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
FooDB 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
MarkerDB IDNot Available
Good Scents 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 ]