Electrostatic potential surface for M068
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 Ethylbenzene
Molecular Formula C8H10
Chemical Group Aromatic
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M068
CAS Number 100-41-4
ChEMBL (External Link) CHEMBL371561
ChEBI (External Link) CHEBI:16101
Drug Bank (External Link) DB01722
ChemSpider (External Link) 7219
PubChem (External Link) 7500
Chemicalize.org (External Link) CAS No 100-41-4
SMILES String c1c(cccc1)CC
Molecular Weight (g.mol-1) 106.166
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.00121 ± 0.00009 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.007 ± 0.0005 (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 ± 0.0002 (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.0.75 ± 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°C1.87 ± 0.06Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C5450 ± 680Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C3590 ± 200Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C18.2 ± 1.9 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.172 ± 0.018 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Calculated Molecular Properties
van der Waals Volume 116 Å3 
van der Waals Surface Area 159 Å2 
Solvent Accessible Volume 431 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 306 Å2(based on a 1.4Å probe)
Notes
Twitching at 0.00113 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