Electrostatic potential surface for M128
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-CH2OH
Molecular Formula C4H10O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure No
molfield.org ID M128
CAS Number 71-36-3
ChEMBL (External Link) CHEMBL14245
ChEBI (External Link) CHEBI:28885
Drug Bank (External Link) DB02145
ChemSpider (External Link) 258
PubChem (External Link) 263
Chemicalize.org (External Link) CAS No 71-36-3
SMILES String CCCCO
Molecular Weight (g.mol-1) 74.122
In Vivo Activity Data
Immobility: MAC Rat (atm)0.000133 ± 0.000008 (n=27)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Physical Properties
Saline / Gas Partition Coeff. at 37°C1410 ± 80 (n=4)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Olive Oil / Gas Partition Coeff. at 37°C1650 ± 170 (n=4)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Octanol / Gas Partition Coeff. at 37°C22900 ± 1800 (n=4)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Blood / Gas Partition Coeff. at 37°C1930 ± 170 (n=4)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Vapour Pressure at 20°C (atm)0.007Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Calculated Molecular Properties
van der Waals Volume 84 Å3 
van der Waals Surface Area 138 Å2 
Solvent Accessible Volume 354 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 265 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