Electrostatic potential surface for M080
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 CH3-O-CF2-C•HBrF
Molecular Formula C3H4BrF3O
Chemical Group Ether
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M080
CAS Number 679-90-3
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 12155
PubChem (External Link) 12676
Chemicalize.org (External Link) CAS No 679-90-3
SMILES String COC(C(F)Br)(F)F
Molecular Weight (g.mol-1) 192.963
IUPAC Name2-Bromo-1,1,2-trifluoro-1-methoxyethane
In Vivo Activity Data
Immobility: MAC Rat (atm)0.0069 ± 0.0016 (n=4)Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Physical Properties
Saline / Gas Partition Coeff. at 37°C2.44Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Olive Oil / Gas Partition Coeff. at 37°C363Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Calculated Molecular Properties
van der Waals Volume 101 Å3 
van der Waals Surface Area 145 Å2 
Solvent Accessible Volume 391 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 282 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