Electrostatic potential surface for M135
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)4-CH2OH
Molecular Formula C6H14O
Chemical Group Alcohol
Anaesthetic Type Alcohol
Chiral Structure No
molfield.org ID M135
CAS Number 111-27-3
ChEMBL (External Link) CHEMBL14085
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 7812
PubChem (External Link) 8103
Chemicalize.org (External Link) CAS No 111-27-3
SMILES String CCCCCCO
Molecular Weight (g.mol-1) 102.175
In Vivo Activity Data
Immobility: MAC Rat (atm)0.0000214 ± 0.0000018 (n=18)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Physical Properties
Saline / Gas Partition Coeff. at 37°C912 ± 55 (n=4)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Olive Oil / Gas Partition Coeff. at 37°C11600 ± 700 (n=4)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Octanol / Gas Partition Coeff. at 37°C135000 ± 9000 (n=4)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Blood / Gas Partition Coeff. at 37°C1640 ± 80 (n=4)Fang Z, Ionescu P, Chortkoff BS, et al. Anesth Analg 1997;84:1042-8
Vapour Pressure at 20°C (atm)0.00088Zhang Y, Trudell JR, Mascia MP, et al. Anesth Analg 2000;91:1294-9
Calculated Molecular Properties
van der Waals Volume 117 Å3 
van der Waals Surface Area 188 Å2 
Solvent Accessible Volume 454 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 328 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