Electrostatic potential surface for M008
This anaesthetic has a single low-energy conformer.
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Surface view shows the electrostatic potential of the structure 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 CCl2F2
Molecular Formula CCl2F2
Chemical Group Alkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M008
CAS Number 75-71-8
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 6151
PubChem (External Link) 6391
Chemicalize.org (External Link) CAS No 75-71-8
SMILES String C(F)(Cl)(Cl)F
Molecular Weight (g.mol-1) 120.914
In Vivo Activity Data
Immobility: MAC Rat (atm)1.11 ± 0.15 (n=3)Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.045Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Olive Oil / Gas Partition Coeff. at 37°C6.01Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Octanol / Gas Partition Coeff. at 37°C7.37
Vapour Pressure at 20°C (atm)5.76Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Calculated Molecular Properties
van der Waals Volume 66 Å3 
van der Waals Surface Area 95 Å2 
Solvent Accessible Volume 279 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 217 Å2(based on a 1.4Å probe)
Notes
Convulsions at 0.8atm
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