Electrostatic potential surface for M059
This anaesthetic has a single low-energy conformer.
Surface View:   On  Off
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 Benzene
Molecular Formula C6H6
Chemical Group Aromatic
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M059
CAS Number 71-43-2
ChEMBL (External Link) -
ChEBI (External Link) CHEBI:16716
Drug Bank (External Link) -
ChemSpider (External Link) 236
PubChem (External Link) 241
Chemicalize.org (External Link) CAS No 71-43-2
SMILES String c1ccccc1
Molecular Weight (g.mol-1) 78.1124
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0101 ± 0.0016 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.0171 ± 0.0028 (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)0.0011 ± 0.0001 (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.1.2 ± 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)0.0024 (n=3)Solt K, Kelly EW, Cotten JF, Raines DE. Anesth Analg 2010;110:455-60
Physical Properties
Saline / Gas Partition Coeff. at 37°C2.89 ± 0.13Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C565 ± 25Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C443 ± 9Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C10.4 ± 1.6 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.59 ± 0.076 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Calculated Molecular Properties
van der Waals Volume 88 Å3 
van der Waals Surface Area 110 Å2 
Solvent Accessible Volume 329 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 246 Å2(based on a 1.4Å probe)
Notes
Jerking 0.0074 atm, twitching 0.0086 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