Electrostatic potential surface for M017
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
Surface View:   On  Off
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 CHBrCl-CF3
Molecular Formula C2HBrClF3
Chemical Group Alkane
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M017
CAS Number 151-67-7
ChEMBL (External Link) CHEMBL931
ChEBI (External Link) CHEBI:5615
Drug Bank (External Link) DB01159
ChemSpider (External Link) 3441
PubChem (External Link) 3562
Chemicalize.org (External Link) CAS No 151-67-7
SMILES String C(C(F)(F)F)(Br)Cl
Molecular Weight (g.mol-1) 197.382
SynonymsFluorothane
In Vivo Activity Data
Immobility: MAC Rat (atm)0.0124Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Immobility: MAC Mouse (atm)0.01 ± 0.0004 (n=42)Deady JE, Koblin DD, Eger EI II, et al. Anesth Analg 1981;60:380-4
Immobility: MAC Dog (atm)0.01Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Immobility: MAC Human (atm)0.0076Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Righting Reflex: Mouse ED50 (atm)0.00645 ± 0.0002 (n=42)Deady JE, Koblin DD, Eger EI II, et al. Anesth Analg 1981;60:380-4
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.706
Olive Oil / Gas Partition Coeff. at 37°C224 ± 9 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Octanol / Gas Partition Coeff. at 37°C315 ± 17 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Blood / Gas Partition Coeff. at 37°C2.4Steward A, Allott PR, Cowles AL & Mapleson WW. Br J Anaesth 1973;45:282-93
Benzene / Gas Partition Coeff. at 37°C596 ± 10 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Intralipid / Gas Partition Coeff. at 37°C41 ± 0.8 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Lecithin / Gas Partition Coeff. at 37°C98.6 ± 1.7 (n=8)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Water / Gas Partition Coeff. at 37°C0.8Steward A, Allott PR, Cowles AL & Mapleson WW. Br J Anaesth 1973;45:282-93
Calculated Molecular Properties
van der Waals Volume 91 Å3 
van der Waals Surface Area 126 Å2 
Solvent Accessible Volume 353 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 258 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