Electrostatic potential surface for M138
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)4-CHOH-CH3
Molecular Formula C7H16O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure Yes :    shown
molfield.org ID M138
CAS Number 543-49-7
ChEMBL (External Link) CHEMBL449522
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 10511
PubChem (External Link) 10976
Chemicalize.org (External Link) CAS No 543-49-7
SMILES String CCCCCC(C)O
Molecular Weight (g.mol-1) 116.202
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0000414 ± 0.0000072 (n=19)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Immobility: MAC Rat (atm)0.0000181 ± 0.0000018 (n=19)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Physical Properties
Saline / Gas Partition Coeff. at 37°C402 ± 12 (n=10)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Olive Oil / Gas Partition Coeff. at 37°C13300 ± 300 (n=5)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Calculated Molecular Properties
van der Waals Volume 134 Å3 
van der Waals Surface Area 213 Å2 
Solvent Accessible Volume 505 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 355 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