Electrostatic potential surface for M143
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-CHOH-(CH2)2-CH3
Molecular Formula C8H18O
Chemical Group Alcohol
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M143
CAS Number 589-62-8
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 11031
PubChem (External Link) 11515
Chemicalize.org (External Link) CAS No 589-62-8
SMILES String C(CCC(CCC)O)C
Molecular Weight (g.mol-1) 130.229
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0000311 ± 0.0000019 (n=16)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Immobility: MAC Rat (atm)0.0000213 ± 0.0000012 (n=16)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Physical Properties
Saline / Gas Partition Coeff. at 37°C321 ± 15 (n=12)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Olive Oil / Gas Partition Coeff. at 37°C85500 ± 1800 (n=4)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Calculated Molecular Properties
van der Waals Volume 153 Å3 
van der Waals Surface Area 237 Å2 
Solvent Accessible Volume 554 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 385 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