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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:55 UTC

HMDB ID

HMDB0015290

Secondary Accession Numbers

HMDB15290

Metabolite Identification

Common Name

Halothane

Description

Halothane, 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1,1-Trifluoro-2-bromo-2-chloroethane	ChEBI
1,1,1-Trifluoro-2-chloro-2-bromoethane	ChEBI
1-Bromo-1-chloro-2,2,2-trifluoroethane	ChEBI
2,2,2-Trifluoro-1-chloro-1-bromoethane	ChEBI
2-Bromo-2-chloro-1,1,1-trifluoroethane	ChEBI
Bromochlorotrifluoroethane	ChEBI
Fluothane	ChEBI
Narcotane	ChEBI
Phthorothanum	ChEBI
Rhodialothan	ChEBI
Alotano	HMDB
Bromchlortrifluoraethanum	HMDB
CF3CHCLBR	HMDB
Fluorotane	HMDB
Fluorothane	HMDB
Freon 123b1	HMDB
Ftorotan	HMDB
Ftuorotan	HMDB
Halothan	HMDB
Narcotann ne-spofa	HMDB
Narcotan	HMDB

Chemical Formula

C₂HBrClF₃

Average Molecular Weight

197.382

Monoisotopic Molecular Weight

195.890225001

IUPAC Name

2-bromo-2-chloro-1,1,1-trifluoroethane

Traditional Name

halothane

CAS Registry Number

151-67-7

SMILES

FC(F)(F)C(Cl)Br

InChI Identifier

InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H

InChI Key

BCQZXOMGPXTTIC-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.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organofluorides

Sub Class

Not Available

Direct Parent

Organofluorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organofluoride
Organochloride
Organobromide
Alkyl halide
Alkyl fluoride
Alkyl chloride
Alkyl bromide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

haloalkane (CHEBI:5615 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015290)

Process

Not Available

Role

Industrial application

Inhalation anaesthetic (HMDB: HMDB0015290)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-118 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.81 g/L	Not Available
LogP	2.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.81 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.12	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	24.63 m³·mol⁻¹	ChemAxon
Polarizability	9.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	125.544	30932474
DeepCCS	[M-H]-	123.562	30932474
DeepCCS	[M-2H]-	159.209	30932474
DeepCCS	[M+Na]+	133.838	30932474
AllCCS	[M+H]+	136.8	32859911
AllCCS	[M+H-H2O]+	133.0	32859911
AllCCS	[M+NH4]+	140.4	32859911
AllCCS	[M+Na]+	141.4	32859911
AllCCS	[M-H]-	132.2	32859911
AllCCS	[M+Na-2H]-	136.1	32859911
AllCCS	[M+HCOO]-	140.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Halothane	FC(F)(F)C(Cl)Br	850.5	Standard polar	33892256
Halothane	FC(F)(F)C(Cl)Br	541.3	Standard non polar	33892256
Halothane	FC(F)(F)C(Cl)Br	565.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Halothane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mk-2900000000-b9380ce034e632d13402	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Halothane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014j-2900000000-e961932e23eafc2cc0a5	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 10V, Positive-QTOF	splash10-0002-0900000000-22f95ee41cfa595e0b94	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 20V, Positive-QTOF	splash10-0002-0900000000-b33703eb3b6a5c2081b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 40V, Positive-QTOF	splash10-004i-0900000000-6147e552fc5d064b7171	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 10V, Negative-QTOF	splash10-0006-0900000000-d1429848e3c55176452c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 20V, Negative-QTOF	splash10-0006-0900000000-d1429848e3c55176452c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 40V, Negative-QTOF	splash10-0006-0900000000-d1429848e3c55176452c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 10V, Positive-QTOF	splash10-0002-0900000000-576b4613dcb239b66cf4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 20V, Positive-QTOF	splash10-0002-0900000000-576b4613dcb239b66cf4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 40V, Positive-QTOF	splash10-004i-1900000000-3ab70f32bc1768fc8deb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 10V, Negative-QTOF	splash10-0006-0900000000-d1c062299d2fe297943d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 20V, Negative-QTOF	splash10-0006-0900000000-d1c062299d2fe297943d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Halothane 40V, Negative-QTOF	splash10-0006-0900000000-d1c062299d2fe297943d	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01159	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01159	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01159

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3441

KEGG Compound ID

C07515

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Halothane

METLIN ID

Not Available

PubChem Compound

3562

PDB ID

Not Available

ChEBI ID

5615

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Halothane (HMDB0015290)

MOL for HMDB0015290 (Halothane)

3D MOL for HMDB0015290 (Halothane)

3D SDF for HMDB0015290 (Halothane)

3D-SDF for HMDB0015290 (Halothane)

PDB for HMDB0015290 (Halothane)

3D PDB for HMDB0015290 (Halothane)

SMILES for HMDB0015290 (Halothane)

INCHI for HMDB0015290 (Halothane)

Structure for HMDB0015290 (Halothane)

3D Structure for HMDB0015290 (Halothane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra