Electrostatic potential surface for M115
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
Surface View:   On  Off
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-CO-(CH2)2-CH3
Molecular Formula C7H14O
Chemical Group Ketone
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M115
CAS Number 123-19-3
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 28986
PubChem (External Link) 31246
Chemicalize.org (External Link) CAS No 123-19-3
SMILES String C(C(=O)CCC)CC
Molecular Weight (g.mol-1) 114.186
In Vivo Activity Data
Immobility: MAC Rat (atm)0.000443 ± 0.000012 (n=18)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Physical Properties
Saline / Gas Partition Coeff. at 37°C52.4 ± 0.6 (n=4)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Olive Oil / Gas Partition Coeff. at 37°C4220 ± 340 (n=4)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Calculated Molecular Properties
van der Waals Volume 125 Å3 
van der Waals Surface Area 197 Å2 
Solvent Accessible Volume 490 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 346 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