Electrostatic potential surface for M061
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 Fluorobenzene
Molecular Formula C6H5F
Chemical Group Aromatic
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M061
CAS Number 462-06-6
ChEMBL (External Link) CHEMBL16070
ChEBI (External Link) CHEBI:5115
Drug Bank (External Link) -
ChemSpider (External Link) 9614
PubChem (External Link) 10008
Chemicalize.org (External Link) CAS No 462-06-6
SMILES String c1cc(ccc1)F
Molecular Weight (g.mol-1) 96.1028
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0112 ± 0.0006 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.0161 ± 0.0009 (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)0.00081 ± 0.00006 (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.0.96 ± 0.06 (n=3)Raines DE, Gioia F, Claycomb RJ, Stevens RJ. J Pharmacol Exp Ther 2004;311:14-21
Human α4β2 nACh Receptor IC50 (atm)0.007 (n=3)Solt K, Kelly EW, Cotten JF, Raines DE. Anesth Analg 2010;110:455-60
Physical Properties
Saline / Gas Partition Coeff. at 37°C2.29 ± 0.021Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C661 ± 34Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C539 ± 30Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C11.4 ± 1 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.694 ± 0.233 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Calculated Molecular Properties
van der Waals Volume 92 Å3 
van der Waals Surface Area 117 Å2 
Solvent Accessible Volume 344 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 255 Å2(based on a 1.4Å probe)
Notes
Twitching at 0.007-0.010 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