Electrostatic potential surface for M130
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)3-CH2OH
Molecular Formula C5H12O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure No
molfield.org ID M130
CAS Number 71-41-0
ChEMBL (External Link) CHEMBL14568
ChEBI (External Link) CHEBI:44884
Drug Bank (External Link) -
ChemSpider (External Link) 6040
PubChem (External Link) 6276
Chemicalize.org (External Link) CAS No 71-41-0
SMILES String CCCCCO
Molecular Weight (g.mol-1) 88.1487
In Vivo Activity Data
Immobility: MAC Rat (atm)0.0000261 ± 0.0000015 (n=4)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Physical Properties
Saline / Gas Partition Coeff. at 37°C1150 ± 140 (n=4)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Olive Oil / Gas Partition Coeff. at 37°C4320 ± 480 (n=4)Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Vapour Pressure at 20°C (atm)0.0022Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Calculated Molecular Properties
van der Waals Volume 101 Å3 
van der Waals Surface Area 164 Å2 
Solvent Accessible Volume 400 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 298 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