desflurane   Click here for help

GtoPdb Ligand ID: 7156

Synonyms: I-653 | Suprane®
Approved drug
desflurane is an approved drug (FDA (1992))
Compound class: Synthetic organic
Comment: Desflurane is a highly fluorinated methyl ethyl ether general anaesthetic. it is a racemic mixture of (R) and (S) optical isomers (enantiomers). We show the chemical structure without specified stereochemistry to represent the mixture. Desflurane is a greenhouse gas.
IUPHAR Pharmacology Education Project (PEP) logo

View more information in the IUPHAR Pharmacology Education Project: desflurane

2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

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.

✖
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 9.23
Molecular weight 168
XLogP 2.47
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
Click here for help

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/)

✖
Canonical SMILES FC(OC(C(F)(F)F)F)F
Isomeric SMILES FC(OC(C(F)(F)F)F)F
InChI InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H
InChI Key DPYMFVXJLLWWEU-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 (1992))
IUPAC Name Click here for help
2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane
International Nonproprietary Names Click here for help
INN number INN
6505 desflurane
Synonyms Click here for help
I-653 | Suprane®
Database Links Click here for help
CAS Registry No. 57041-67-5
ChEMBL Ligand CHEMBL1200733
DrugBank Ligand DB01189
DrugCentral Ligand 811
GtoPdb PubChem SID 178103731
PubChem CID 42113
Search Google for chemical match using the InChIKey DPYMFVXJLLWWEU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DPYMFVXJLLWWEU
Search PubMed clinical trials desflurane
Search PubMed titles desflurane
Search PubMed titles/abstracts desflurane
UniChem Compound Search for chemical match using the InChIKey DPYMFVXJLLWWEU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DPYMFVXJLLWWEU-UHFFFAOYSA-N
Wikipedia Desflurane