Electrostatic potential surface for M157S
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
Surface View:   On  Off
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 3-fluoro-2,2-bis (trifluoromethyl) oxetane
Molecular Formula C5H3F7O
Chemical Group Oxetane
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :  S-Isomer
molfield.org ID M157S
CAS Number -
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 10555014
PubChem (External Link) -
Chemicalize.org (External Link) -
SMILES String C1(OC{S}C1F)(C(F)(F)F)C(F)(F)F
Molecular Weight (g.mol-1) 212.066
In Vivo Activity Data
Immobility: MAC Rat (atm)0.031 ± 0.002Eger EI II, Lemal D, Laster MJ, et al. Anesth Analg 2007;104:1090-7
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.321 ± 0.006Eger EI II, Lemal D, Laster MJ, et al. Anesth Analg 2007;104:1090-7
Olive Oil / Gas Partition Coeff. at 37°C60.4 ± 1.5Eger EI II, Lemal D, Laster MJ, et al. Anesth Analg 2007;104:1090-7
Blood / Gas Partition Coeff. at 37°C0.606 ± 0.011Eger EI II, Lemal D, Laster MJ, et al. Anesth Analg 2007;104:1090-7
Calculated Molecular Properties
van der Waals Volume 131 Å3 
van der Waals Surface Area 172 Å2 
Solvent Accessible Volume 451 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 307 Å2(based on a 1.4Å probe)
Notes
[Eger comp 16] Twitch at 0.028 atm
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