Electrostatic potential surface for M136S
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-CH3
Molecular Formula C6H14O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure Yes :  S-Isomer
molfield.org ID M136S
CAS Number 52019-78-0
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 553658
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Chemicalize.org (External Link) -
SMILES String CCCC{S}C(O)C
Molecular Weight (g.mol-1) 102.175
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0000765 ± 0.0000068 (n=24)Won A, Oh I, Laster MJ, et al. Anesth Analg 2006;103:81-4
Immobility: MAC Rat (atm)0.0000461 ± 0.0000036 (n=24)Won A, Oh I, Laster MJ, et al. Anesth Analg 2006;103:81-4
Physical Properties
Saline / Gas Partition Coeff. at 37°C618 ± 37 (n=10)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Olive Oil / Gas Partition Coeff. at 37°C5040 ± 140 (n=5)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Calculated Molecular Properties
van der Waals Volume 117 Å3 
van der Waals Surface Area 187 Å2 
Solvent Accessible Volume 454 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 323 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