Electrostatic potential surface for M137
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-CHOH-CH2-CH3
Molecular Formula C6H14O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure Yes :    shown
molfield.org ID M137
CAS Number 623-37-0
ChEMBL (External Link) CHEMBL46678
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 11678
PubChem (External Link) 12178
Chemicalize.org (External Link) CAS No 623-37-0
SMILES String CCC{R}C(CC)O
Molecular Weight (g.mol-1) 102.175
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.000115 ± 0.000005 (n=14)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Immobility: MAC Rat (atm)0.0000818 (n=14)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Physical Properties
Saline / Gas Partition Coeff. at 37°C542 ± 11 (n=4)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Olive Oil / Gas Partition Coeff. at 37°C1620 ± 60 (n=5)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Calculated Molecular Properties
van der Waals Volume 119 Å3 
van der Waals Surface Area 186 Å2 
Solvent Accessible Volume 444 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 320 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