Electrostatic potential surface for M078
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
Surface View:   On  Off
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 Cyclohexane
Molecular Formula C6H12
Chemical Group Cycloalkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M078
CAS Number 110-82-7
ChEMBL (External Link) CHEMBL15980
ChEBI (External Link) CHEBI:29005
Drug Bank (External Link) DB03561
ChemSpider (External Link) 7787
PubChem (External Link) 8078
Chemicalize.org (External Link) CAS No 110-82-7
SMILES String C1CCCCC1
Molecular Weight (g.mol-1) 84.16
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.042 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.0448 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Convulsant: Rat ED50 (atm)0.022 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.211 ± 0.031Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C385 ± 22Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C396 ± 7Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C1.65 ± 0.09 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.93 ± 0.05 (n=3)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Calculated Molecular Properties
van der Waals Volume 100 Å3 
van der Waals Surface Area 154 Å2 
Solvent Accessible Volume 379 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 272 Å2(based on a 1.4Å probe)
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