Electrostatic potential surface for M109
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-S-CF2-CHCl2
Molecular Formula C3H4Cl2F2S
Chemical Group Other
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M109
CAS Number 2045-53-6
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 144586
PubChem (External Link) 164920
Chemicalize.org (External Link) CAS No 2045-53-6
SMILES String C(C(SC)(F)F)(Cl)Cl
Molecular Weight (g.mol-1) 181.033
In Vivo Activity Data
Immobility: MAC Dog (atm)0.00035 ± 0.00008 (n=4)Tanifuji Y, Eger EI II, Terrell RC. Anesth Analg 1977;56:387-90
Physical Properties
Olive Oil / Gas Partition Coeff. at 37°C7230 ± 50Tanifuji Y, Eger EI II, Terrell RC. Anesth Analg 1977;56:387-90
Blood / Gas Partition Coeff. at 37°C68.1 ± 1.5Tanifuji Y, Eger EI II, Terrell RC. Anesth Analg 1977;56:387-90
Water / Gas Partition Coeff. at 37°C5.4 ± 0.3Tanifuji Y, Eger EI II, Terrell RC. Anesth Analg 1977;56:387-90
Calculated Molecular Properties
van der Waals Volume 117 Å3 
van der Waals Surface Area 157 Å2 
Solvent Accessible Volume 437 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 297 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