Electrostatic potential surface for M076
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 1-Chloro-1,2,2-trifluorocyclobutane
Molecular Formula C4H4ClF3
Chemical Group Cycloalkane
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M076
CAS Number 661-71-2
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 71423
PubChem (External Link) 79091
Chemicalize.org (External Link) CAS No 661-71-2
SMILES String C1(CCC1(F)F)(Cl)F
Molecular Weight (g.mol-1) 144.523
In Vivo Activity Data
Immobility: MAC Rat (atm)0.014 ± 0.0008 (n=8)Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Physical Properties
Saline / Gas Partition Coeff. at 37°C1.58Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Olive Oil / Gas Partition Coeff. at 37°C248Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Octanol / Gas Partition Coeff. at 37°C268
Vapour Pressure at 20°C (atm)0.12Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Calculated Molecular Properties
van der Waals Volume 97 Å3 
van der Waals Surface Area 135 Å2 
Solvent Accessible Volume 375 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 267 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