Electrostatic potential surface for M063
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 p-difluorobenzene
Molecular Formula C6H4F2
Chemical Group Aromatic
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M063
CAS Number 540-36-3
ChEMBL (External Link) CHEMBL496192
ChEBI (External Link) CHEBI:38585
Drug Bank (External Link) -
ChemSpider (External Link) 21108550
PubChem (External Link) 10892
Chemicalize.org (External Link) CAS No 540-36-3
SMILES String c1cc(ccc1F)F
Molecular Weight (g.mol-1) 114.093
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0064 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.0084 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Convulsant: Rat ED50 (atm)0.0046 (n=2)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)0.0048 ± 0.0002 (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.1.5 ± 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)0.002 (n=3)Solt K, Kelly EW, Cotten JF, Raines DE. Anesth Analg 2010;110:455-60
Physical Properties
Saline / Gas Partition Coeff. at 37°C2.41 ± 0.1Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C654 ± 18Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C515 ± 15Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C7.38 ± 0.81 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.755 ± 0.078 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Calculated Molecular Properties
van der Waals Volume 98 Å3 
van der Waals Surface Area 124 Å2 
Solvent Accessible Volume 359 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 265 Å2(based on a 1.4Å probe)
Notes
Convulsions in 2 of 9 subjects
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