Electrostatic potential surface for M044
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 CH3-(CH2)8-CH3
Molecular Formula C10H22
Chemical Group Alkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M044
CAS Number 124-18-5
ChEMBL (External Link) CHEMBL134537
ChEBI (External Link) CHEBI:41808
Drug Bank (External Link) DB02826
ChemSpider (External Link) 14840
PubChem (External Link) 15600
Chemicalize.org (External Link) CAS No 124-18-5
SMILES String CCCCCCCCCC
Molecular Weight (g.mol-1) 142.283
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0024 (n=10)Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Immobility: MAC Rat (atm)0.0142 ± 0.0023 (n=10)Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.0041 ± 0.0002 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Olive Oil / Gas Partition Coeff. at 37°C14400 ± 1220 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Octanol / Gas Partition Coeff. at 37°C23100 ± 3920 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Blood / Gas Partition Coeff. at 37°C17.3 ± 1.79Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Arterial / Inspired Partial Pressure (Pa/PI)0.17 ± 0.02Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Vapour Pressure at 20°C (atm)0.00276Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1993;77:12-8
Calculated Molecular Properties
van der Waals Volume 180 Å3 
van der Waals Surface Area 280 Å2 
Solvent Accessible Volume 646 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 443 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