Electrostatic potential surface for M066
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 Pentafluorobenzene
Molecular Formula C6HF5
Chemical Group Aromatic
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M066
CAS Number 363-72-4
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 13866746
PubChem (External Link) 9696
Chemicalize.org (External Link) CAS No 363-72-4
SMILES String c1(c(c(cc(c1F)F)F)F)F
Molecular Weight (g.mol-1) 168.065
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0125 ± 0.0002 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.0142 ± 0.0002 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
In Vitro Activity Data
Human NR1 / NR2B NMDA Receptor IC50 (atm)0.043 ± 0.001 (n=3)Raines DE, Gioia F, Claycomb RJ, Stevens RJ. J Pharmacol Exp Ther 2004;311:14-21
Human NR1 / NR2B NMDA Receptor Hill Coeff.1 ± 0.1 (n=3)Raines DE, Gioia F, Claycomb RJ, Stevens RJ. J Pharmacol Exp Ther 2004;311:14-21
Human α4β2 nACh Receptor IC50 (atm)0.011 (n=3)Solt K, Kelly EW, Cotten JF, Raines DE. Anesth Analg 2010;110:455-60
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.74 ± 0.03Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C393 ± 9Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C326 ± 13Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C3.23 ± 0.67 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.878 ± 0.27 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Calculated Molecular Properties
van der Waals Volume 113 Å3 
van der Waals Surface Area 145 Å2 
Solvent Accessible Volume 400 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 292 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