Electrostatic potential surface for M079
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 Cycloheptane
Molecular Formula C7H14
Chemical Group Cycloalkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M079
CAS Number 291-64-5
ChEMBL (External Link) CHEMBL453194
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 8908
PubChem (External Link) 9265
Chemicalize.org (External Link) CAS No 291-64-5
SMILES String C1CCCCCC1
Molecular Weight (g.mol-1) 98.1867
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0137 ± 0.0027 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.0196 ± 0.0039 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Convulsant: Rat ED50 (atm)0.0046 ± 0.001 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.075 ± 0.004Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C2780 ± 130Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C1820 ± 90Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C5.2 ± 0.19 (n=5)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.697 ± 0.026 (n=5)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 177 Å2 
Solvent Accessible Volume 426 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 294 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