Electrostatic potential surface for M091
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
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Surface view shows the electrostatic potential of the conformer mapped onto the solvent excluded surface, based on a probe of radius 1.4Å. Regions of negative potential are shown in red, positive in blue.
 
Structure Details
Structural Formula CHF2-O-C•ClF-CF3
Molecular Formula C3HClF6O
Chemical Group Ether
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M091
CAS Number -
ChEMBL (External Link) CHEMBL449970
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 24687760
PubChem (External Link) -
Chemicalize.org (External Link) -
SMILES String C(OC(C(F)(F)F)(Cl)F)(F)F
Molecular Weight (g.mol-1) 202.483
IUPAC Name1-Chloro-1-(difluoromethoxy)-1,2,2,2-tetrafluoroethane
In Vivo Activity Data
Immobility: MAC Rat (atm)0.322 ± 0.0895 (n=8)Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.0253Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Olive Oil / Gas Partition Coeff. at 37°C14.6Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Vapour Pressure at 20°C (atm)0.73Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Calculated Molecular Properties
van der Waals Volume 112 Å3 
van der Waals Surface Area 155 Å2 
Solvent Accessible Volume 419 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 294 Å2(based on a 1.4Å probe)
All values are mean ± SD, except data labelled with † which are mean ± SEM. Use of this web site assumes acceptance of our Copyright & Licence conditions.
Database Version: 1.09.9     Last Updated: 21st February 2014