Electrostatic potential surface for M112
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-CO-CH3
Molecular Formula C6H12O
Chemical Group Ketone
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M112
CAS Number 591-78-6
ChEMBL (External Link) CHEMBL195861
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 11095
PubChem (External Link) 11583
Chemicalize.org (External Link) CAS No 591-78-6
SMILES String C(CCC(=O)C)C
Molecular Weight (g.mol-1) 100.16
In Vivo Activity Data
Immobility: MAC Rat (atm)0.000611 ± 0.000025 (n=21)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Physical Properties
Saline / Gas Partition Coeff. at 37°C92.7 ± 1.7 (n=4)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Olive Oil / Gas Partition Coeff. at 37°C2050 ± 20 (n=4)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Calculated Molecular Properties
van der Waals Volume 113 Å3 
van der Waals Surface Area 173 Å2 
Solvent Accessible Volume 430 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 315 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