Electrostatic potential surface for M021
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 CClF2-CF3
Molecular Formula C2ClF5
Chemical Group Alkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M021
CAS Number 76-15-3
ChEMBL (External Link) CHEMBL502216
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 6190
PubChem (External Link) 6430
Chemicalize.org (External Link) CAS No 76-15-3
SMILES String C(F)(C(Cl)(F)F)(F)F
Molecular Weight (g.mol-1) 154.467
In Vivo Activity Data
Immobility: MAC Rat (atm)7.8Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Convulsant: Rat ED50 (atm)2.1 (n=5)Eger EI II, Koblin DD, Sonner J, et al. Anesth Analg 1999;88:884-92
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.0027Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Olive Oil / Gas Partition Coeff. at 37°C1.03Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Octanol / Gas Partition Coeff. at 37°C1.33
Vapour Pressure at 20°C (atm)7.9Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Calculated Molecular Properties
van der Waals Volume 84 Å3 
van der Waals Surface Area 121 Å2 
Solvent Accessible Volume 335 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 247 Å2(based on a 1.4Å probe)
Notes
Convulsions at 2-4 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