ContaminantDB: Halothane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (41)XML

Record Information

Version

1.0

Creation Date

2009-07-21 20:28:29 UTC

Update Date

2026-05-14 16:58:19 UTC

Accession Number

CHEM002360

Identification

Common Name

Halothane

Class

Small Molecule

Description

A 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)

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Anesthetic
Anesthetic, Inhalation
Bromide Compound
Drug
General Anesthetic
Human Neurotoxin
Metabolite
Organic Compound
Organobromide
Organochloride
Organofluoride
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

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 Mass

197.382 g/mol

Monoisotopic Mass

195.890 g/mol

CAS Registry Number

151-67-7

IUPAC Name

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

Traditional Name

halothane

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

inhalation anaesthetic

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	50-50.5°C
Boiling Point	50.2°C
Solubility	4070 mg/L (at 25°C)

Predicted 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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mk-2900000000-b9380ce034e632d13402	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-22f95ee41cfa595e0b94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-b33703eb3b6a5c2081b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-6147e552fc5d064b7171	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-d1429848e3c55176452c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-d1429848e3c55176452c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-d1429848e3c55176452c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-576b4613dcb239b66cf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-576b4613dcb239b66cf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1900000000-3ab70f32bc1768fc8deb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-d1c062299d2fe297943d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-d1c062299d2fe297943d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-d1c062299d2fe297943d	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014j-2900000000-e961932e23eafc2cc0a5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

inhalation

Mechanism of Toxicity

Halothane causes general anaethesia due to its actions on multiple ion channels, which ultimately depresses nerve conduction, breathing, cardiac contractility. Its immobilizing effects have been attributed to its binding to potassium channels in cholinergic neurons. Halothane's effect are also likely due to binding to NMDA and calcium channels, causing hyperpolarization. Halothane induces a reduction in junctional conductance by decreasing gap junction channel opening times and increasing gap junction channel closing times. Halothane also activates calcium dependent ATPase in the sarcoplasmic reticulum by increasing the fluidity of the lipid membrane. Also appears to bind the D subunit of ATP synthase and NADH dehydogenase. Halothane also binds to the GABA receptor, the large conductance Ca²⁺ activated potassium channel, the glutamate receptor and the glycine receptor.

Metabolism

Halothane is metabolized in the liver, primarily by CYP2E1, and to a lesser extent by CYP3A4 and CYP2A6.

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

For the induction and maintenance of general anesthesia

Minimum Risk Level

Not Available

Health Effects

Damage or injury to the liver.

Symptoms

Asymptomatic - mild liver damage, nausea, vomitting, abdominal pain, loss of appetite.

Treatment

In the event of overdosage, or what may appear to be overdosage, drug administration should be stopped, and assisted or controlled ventilation with pure oxygen initiated. There is no specific antidote. 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. Cases of internal ingestion must be treated symptomatically. (4)

Concentrations

Not Available

External Links

DrugBank ID

DB01159

HMDB ID

HMDB0015290

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID