Halothane (CED0001940)

Record Information

Version

1.0

Creation Date

2009-07-21 20:28:29 UTC

Update Date

2026-05-14 16:58:19 UTC

SynCED ID

CED0001940

Secondary Accession Numbers

CHEM002360
T3D3001

Identification

Common Name

Halothane

Class

Small Molecule

Description

Halothane belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. It is an exogenous liquid at room temperature with the formula C2HBrClF3 and an average molecular weight of 197.38 g/mol. The compound is used as an inhalation anaesthetic. Recorded sources of the compound include anesthetics in healthcare, pharmaceuticals, and veterinary products; food preservation, meat processing, and the preparation of wine or sparkling wine; household cleaning and consumer products such as soap detergents, perfumes within detergents and soaps, tobacco smoke filters, and non-electric simulated smoking devices; building and construction materials like roofs and sunshades; and various electrical and electronic equipment including antennas, electrodes, and electric switches. The respiratory route is a recorded exposure route, and inhalation is supported by literature (PMC4119740 ). Halothane is associated with health effects including hypotension (PMC7121951 ) and bradycardia (PMC7121951 ). It interacts with 38 recorded protein targets. It acts as an inhibitor or positive allosteric modulator of the glutamate receptor ionotropic NMDA 2A, NMDA 3A, and NMDA 3B, as well as the calcium-activated potassium channel subunit alpha-1 (KCNMA1). Other protein targets include glutamate receptor 1 (GRIA1), gamma-aminobutyric acid receptor subunit alpha-1 (GABRA1), glycine receptor subunit alpha-1 (GLRA1), and calcium-transporting ATPase type 2C member 1 (ATP2C1). Halothane binds to the GABA receptor, the glycine receptor, the glutamate receptor, and the large conductance Ca2+ activated potassium channel. Additionally, it binds to NADH dehydogenase and the D subunit of ATP synthase. It activates calcium dependent ATPase in the sarcoplasmic reticulum by increasing lipid membrane fluidity and reduces junctional conductance by increasing gap junction channel closing times and decreasing opening times.

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

Applications

inhalation anaesthetic

Biological Roles

anaesthetic (PMC12919125 , PMC7222500 )?
inhalation anaesthetic (PMC3329710 )?

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00mk-2900000000-b9380ce034e632d13402	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-22f95ee41cfa595e0b94	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-b33703eb3b6a5c2081b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-6147e552fc5d064b7171	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-d1429848e3c55176452c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-d1429848e3c55176452c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-d1429848e3c55176452c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-576b4613dcb239b66cf4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-576b4613dcb239b66cf4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1900000000-3ab70f32bc1768fc8deb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-d1c062299d2fe297943d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-d1c062299d2fe297943d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-d1c062299d2fe297943d	Not Available	View Spectrum
MS	MS Spectrum	splash10-014j-2900000000-e961932e23eafc2cc0a5	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2483.0 Log mg/kg [1400:4400]	Rat	LD50	oral	predicted	Not Available	Not Available
2000.0 mg/kg-day	Rat	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
2000.0 mg/kg-day	Rat	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD
2000.0 mg/kg-day	Rat	NOEL	oral	experimental	Not Available	ECOTOX - EPA ORD

Toxicity / Toxin Class

Not Available

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.

Carcinogenicity (IARC Classification)

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

Minimum Risk Level

Not Available

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)

Health Effects

Health Effect	Relationship	Direction	Description	Reference
liver disease	Associated With?	Not Available	A disorder characterized by any variety of factors leading to damage to the liver.	PMC2758170
hypotension	Associated With?	Not Available	A disorder characterized by a blood pressure that is below the normal expected for an individual in a given environment. (NCI CTCAE)	PMC7121951
bradycardia	Associated With?	Not Available	Not Available	PMC7121951
drug-induced hepatitis	Associated With?	Not Available	Not Available	PMC2758170
Anesthesia	Associated With?	Not Available	Not Available	PMC12919125
hypotensive disorder	Associated With?	Not Available	Not Available	PMC7121951
Anesthesia, General	Associated With?	Not Available	Not Available	PMC4342307
hypersensitivity reaction disease	Associated With?	Not Available	Not Available	PMC5094896
Mallory bodies	Associated With?	Not Available	Not Available	PMC8901129
autoimmune hepatitis	Associated With?	Not Available	Not Available	PMC3076021
Halothane hepatitis	Associated With?	increase	Not Available	PMC5947941

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	PubChem
CEDs000369	Anesthetics?Anesthetics are synthetic chemicals used to induce loss of sensation or consciousness in patients undergoing medical procedures.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000499	Roofs?Roofs can be a significant source of synthetic chemical contamination due to the materials used in their construction and maintenance.	Building & Construction	PubChem
CEDs000501	Sunshades Awnings Or Outside Screens?Sunshades, awnings, and outside screens are often constructed using synthetic materials such as polyvinyl chloride (PVC), polyester, or acrylic fabrics.	Building & Construction	PubChem
CEDs000502	Sunshades Awnings Or Outside Screens?Sunshades, awnings, and outside screens are commonly used in construction to enhance energy efficiency and provide shade.	Building & Construction	PubChem
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000529	Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem
CEDs000539	Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000552	Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.	Food, food processing & cookware	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000612	Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	PubChem
CEDs000652	Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.	Textiles, leather & furnishings	PubChem
CEDs000653	Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000664	Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.	Fire suppression systems & agents	PubChem
CEDs000665	Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.	Fire suppression systems & agents	PubChem
CEDs000667	Gaseous Fire Fighting?Gaseous fire fighting systems utilize synthetic chemicals, such as halocarbons and inert gases, to suppress fires through chemical and physical processes.	Fire suppression systems & agents	PubChem
CEDs000669	PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.	Fire suppression systems & agents	PubChem
CEDs000670	Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.	Fire suppression systems & agents	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	PubChem
CEDs000699	Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.	Mining & metal processing	PubChem
CEDs000719	Ink Reservoir Pens?Ink reservoir pens are writing instruments that contain a reservoir filled with ink, often made from synthetic dyes and solvents.	Paper, pulp & fiber products	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

3 pathwaysPathway Source: PathBank

Halothane GABA(A) Anesthetic Action Pathway

Halothane NMDA Antagonist Action Pathway

Halothane Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.14 Low confidence Statistical Significance 0.9578 Supporting Reference Compounds 46 E-value 7456.24
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.114 Applicability Domain 0.158 Low confidence Statistical Significance 0.9994 Supporting Reference Compounds 472 E-value 7780.17
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.158 Low confidence Statistical Significance 0.9993 Supporting Reference Compounds 407 E-value 7779.16
Click to view 3D structure	Monoglyceride lipase	Q99685	Humans	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.14 Low confidence Statistical Significance 0.9906 Supporting Reference Compounds 76 E-value 7711.43
Click to view 3D structure	Monoacylglycerol lipase ABHD6	Q9BV23	Humans	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.14 Low confidence Statistical Significance 0.9554 Supporting Reference Compounds 25 E-value 7438.1
Click to view 3D structure	Platelet-activating factor acetylhydrolase	Q13093	Humans	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.14 Low confidence Statistical Significance 0.8695 Supporting Reference Compounds 10 E-value 6768.91
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.104 Applicability Domain 0.14 Low confidence Statistical Significance 0.9784 Supporting Reference Compounds 34 E-value 7616.61
Click to view 3D structure	ACCase	H9BT73	Alopecurus japonicus	Predicted (SEA)	Prediction Confidence Score 0.102 Applicability Domain 0.102 Low confidence Statistical Significance 0.7377 Supporting Reference Compounds 1 E-value 5743.25
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.122 Low confidence Statistical Significance 0.9986 Supporting Reference Compounds 106 E-value 7773.87
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.133 Low confidence Statistical Significance 0.9992 Supporting Reference Compounds 165 E-value 7778.38
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.116 Low confidence Statistical Significance 0.9822 Supporting Reference Compounds 40 E-value 7646.04
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.114 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1498 E-value 7783.99
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.133 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 372 E-value 7783.52
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.1 Low confidence Statistical Significance 0.0431 Supporting Reference Compounds 1 E-value 335.686
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.1 Low confidence Statistical Significance 0.366 Supporting Reference Compounds 1 E-value 2849.59
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.099 Applicability Domain 0.109 Low confidence Statistical Significance 0.9992 Supporting Reference Compounds 167 E-value 7778.85
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.099 Applicability Domain 0.109 Low confidence Statistical Significance 0.9991 Supporting Reference Compounds 141 E-value 7777.76
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.099 Applicability Domain 0.109 Low confidence Statistical Significance 0.9992 Supporting Reference Compounds 173 E-value 7778.69
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.099 Applicability Domain 0.109 Low confidence Statistical Significance 0.9989 Supporting Reference Compounds 129 E-value 7776.75
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.099 Applicability Domain 0.158 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 242 E-value 7781.57
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.098 Applicability Domain 0.102 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1245 E-value 7783.91
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.097 Applicability Domain 0.116 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 536 E-value 7782.74
Click to view 3D structure	Cholesteryl ester transfer protein	P22687	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.097 Applicability Domain 0.1 Low confidence Statistical Significance 0.5355 Supporting Reference Compounds 2 E-value 4168.67
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.096 Applicability Domain 0.103 Low confidence Statistical Significance 0.1324 Supporting Reference Compounds 2 E-value 1030.65
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.095 Applicability Domain 0.103 Low confidence Statistical Significance 0.9886 Supporting Reference Compounds 55 E-value 7696.33
Click to view 3D structure	Albumin	P02768	Humans	Known	Not Available
Click to view 3D structure	Cytochrome P450 2E1	P05181	Humans	Known	Not Available
Click to view 3D structure	Albumin	P02768	Humans	Known	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.
Click to view 3D structure	Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2	P59768	Humans	Known	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.
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Known	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.
Click to view 3D structure	Neuropeptide S receptor	Q6W5P4	Humans	Known	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.
Click to view 3D structure	ATP synthase F(1) complex subunit delta, mitochondrial	P30049	Humans	Known	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.
Click to view 3D structure	Calcium-activated potassium channel subunit alpha-1	Q12791	Humans	Known	Not Available
Click to view 3D structure	Calcium-transporting ATPase type 2C member 1	P98194	Humans	Known	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.
Click to view 3D structure	G protein-activated inward rectifier potassium channel 2	P48051	Humans	Known	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.
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-1	P14867	Humans	Known	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.
Click to view 3D structure	Glycine receptor subunit alpha-1	P23415	Humans	Known	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.
Click to view 3D structure	Intermediate conductance calcium-activated potassium channel protein 4	O15554	Humans	Known	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.
Click to view 3D structure	NADH-ubiquinone oxidoreductase chain 1	P03886	Humans	Known	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.
Click to view 3D structure	Potassium channel subfamily K member 3	O14649	Humans	Known	Not Available
Click to view 3D structure	Potassium channel subfamily K member 9	Q9NPC2	Humans	Known	Not Available
Click to view 3D structure	Rhodopsin	P08100	Humans	Known	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.
Click to view 3D structure	Glutamate receptor 1	P42261	Humans	Known	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.
Click to view 3D structure	Glutamate receptor ionotropic, NMDA 2A	Q12879	Humans	Known	Not Available
Click to view 3D structure	Glutamate receptor ionotropic, NMDA 3A	Q8TCU5	Humans	Known	Not Available
Click to view 3D structure	Glutamate receptor ionotropic, NMDA 3B	O60391	Humans	Known	Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01159

HMDB ID

HMDB0015290

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

U.S. Patents 2,849,502, 2,921,098, 2,959,624, 3,082,263.

MSDS

Link

General References

Ogata J, Minami K, Uezono Y, Okamoto T, Shiraishi M, Shigematsu A, Ueta Y: The inhibitory effects of tramadol on 5-hydroxytryptamine type 2C receptors expressed in Xenopus oocytes. Anesth Analg. 2004 May;98(5):1401-6, table of contents. [PubMed: 15105221]
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]
Drugs.com - http://www.drugs.com/cons/Halothane.html
RxList: The Internet Drug Index (2009). - http://www.rxlist.com/
AMA Drug Evaluations Annual, 1994, p178

Halothane (CED0001940)

Structure for CHEM002360: Halothane

Structure