Electrostatic potential surface for M042
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)6-CH3
Molecular Formula C8H18
Chemical Group Alkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M042
CAS Number 111-65-9
ChEMBL (External Link) CHEMBL134886
ChEBI (External Link) CHEBI:17590
Drug Bank (External Link) DB02440
ChemSpider (External Link) 349
PubChem (External Link) 356
Chemicalize.org (External Link) CAS No 111-65-9
SMILES String C(CCC)CCCC
Molecular Weight (g.mol-1) 114.229
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0088 ± 0.0015 (n=4)Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Immobility: MAC Rat (atm)0.017 ± 0.0025 (n=4)Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Convulsant: Rat ED50 (atm)0.015 ± 0.0017 (n=4)Eger EI II, Koblin DD, Sonner J, et al. Anesth Analg 1999;88:884-92
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.0059 ± 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°C1430 ± 18 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Octanol / Gas Partition Coeff. at 37°C1920 ± 290 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Blood / Gas Partition Coeff. at 37°C7.53 ± 0.5Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Arterial / Inspired Partial Pressure (Pa/PI)0.52 ± 0.04Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Vapour Pressure at 20°C (atm)0.0189Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1993;77:12-8
Calculated Molecular Properties
van der Waals Volume 148 Å3 
van der Waals Surface Area 229 Å2 
Solvent Accessible Volume 543 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 379 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