Electrostatic potential surface for M069
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
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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 Toluene
Molecular Formula C7H8
Chemical Group Aromatic
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M069
CAS Number 108-88-3
ChEMBL (External Link) CHEMBL9113
ChEBI (External Link) CHEBI:17578
Drug Bank (External Link) DB01900
ChemSpider (External Link) 1108
PubChem (External Link) 1140
Chemicalize.org (External Link) CAS No 108-88-3
SMILES String c1(ccccc1)C
Molecular Weight (g.mol-1) 92.139
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0045 ± 0.0006 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.009 ± 0.0012 (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)0.00056 ± 0.00003 (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
Physical Properties
Saline / Gas Partition Coeff. at 37°C2.28 ± 0.16Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C2170 ± 140Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C1540 ± 100Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C13.8 ± 2.3 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.5 ± 0.063 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Calculated Molecular Properties
van der Waals Volume 104 Å3 
van der Waals Surface Area 134 Å2 
Solvent Accessible Volume 376 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 278 Å2(based on a 1.4Å probe)
Notes
Hyperactivity at 0.003-0.0043 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