Electrostatic potential surface for M158S
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 2,2-difluoro-4-(trifluoromethyl) oxetane
Molecular Formula C4H3F5O
Chemical Group Oxetane
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :  S-Isomer
molfield.org ID M158S
CAS Number -
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) -
PubChem (External Link) -
Chemicalize.org (External Link) -
SMILES String {S}C1(OC(C1)(F)F)C(F)(F)F
Molecular Weight (g.mol-1) 162.058
In Vivo Activity Data
Immobility: MAC Rat (atm)0.031Eger EI II, Lemal D, Laster MJ, et al. Anesth Analg 2007;104:1090-7
Physical Properties
Saline / Gas Partition Coeff. at 37°C1.25 ± 0.02Eger EI II, Lemal D, Laster MJ, et al. Anesth Analg 2007;104:1090-7
Olive Oil / Gas Partition Coeff. at 37°C58.7 ± 2.2Eger EI II, Lemal D, Laster MJ, et al. Anesth Analg 2007;104:1090-7
Calculated Molecular Properties
van der Waals Volume 107 Å3 
van der Waals Surface Area 146 Å2 
Solvent Accessible Volume 397 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 280 Å2(based on a 1.4Å probe)
Notes
[Eger comp 25]
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