enflurane   Click here for help

GtoPdb Ligand ID: 7175

Synonyms: Forane®
Approved drug
enflurane is an approved drug (FDA (1972))
Compound class: Synthetic organic
Comment: Enflurane is a halogenated ether inhalational anaesthetic, but it is no longer in common use. It is a structural isomer of isoflurane.

enflurane is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 9.23
Molecular weight 183.97
XLogP 2.49
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES FC(OC(C(Cl)F)(F)F)F
Isomeric SMILES FC(OC(C(Cl)F)(F)F)F
InChI InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
InChI Key JPGQOUSTVILISH-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes. FDA (1972)
IUPAC Name Click here for help
2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane
International Nonproprietary Names Click here for help
INN number INN
3015 enflurane
Synonyms Click here for help
Forane®
Database Links Click here for help
CAS Registry No. 13838-16-9
ChEMBL Ligand CHEMBL1257
DrugBank Ligand DB00228
DrugCentral Ligand 1009
GtoPdb PubChem SID 178103750
PubChem CID 3226
Search Google for chemical match using the InChIKey JPGQOUSTVILISH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JPGQOUSTVILISH
Search PubMed clinical trials enflurane
Search PubMed titles enflurane
Search PubMed titles/abstracts enflurane
UniChem Compound Search for chemical match using the InChIKey JPGQOUSTVILISH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JPGQOUSTVILISH-UHFFFAOYSA-N
Wikipedia Enflurane

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MedChemExpress
Enflurane (links to external site)
Cat. No. HY-A0135