Electrostatic potential surface for M034
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)2-CH3
Molecular Formula C4H10
Chemical Group Alkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M034
CAS Number 106-97-8
ChEMBL (External Link) CHEMBL134702
ChEBI (External Link) CHEBI:37808
Drug Bank (External Link) -
ChemSpider (External Link) 7555
PubChem (External Link) 7843
Chemicalize.org (External Link) CAS No 106-97-8
SMILES String C(C)CC
Molecular Weight (g.mol-1) 58.1226
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.29 ± 0.037 (n=4)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Immobility: MAC Rat (atm)0.345 ± 0.036 (n=4)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.0178 ± 0.0004 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Olive Oil / Gas Partition Coeff. at 37°C19.3 ± 0.2 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Octanol / Gas Partition Coeff. at 37°C18.3 ± 0.2 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Blood / Gas Partition Coeff. at 37°C0.41 ± 0.02Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Arterial / Inspired Partial Pressure (Pa/PI)0.84 ± 0.01Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1994;79:1049-55
Vapour Pressure at 20°C (atm)2.12Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1993;77:12-8
Calculated Molecular Properties
van der Waals Volume 80 Å3 
van der Waals Surface Area 127 Å2 
Solvent Accessible Volume 324 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 249 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