Electrostatic potential surface for M058
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-CH≡CH-CH2-CH3
Molecular Formula C6H10
Chemical Group Alkyne
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M058
CAS Number 928-49-4
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 12979
PubChem (External Link) 13568
Chemicalize.org (External Link) CAS No 928-49-4
SMILES String CCC#CCC
Molecular Weight (g.mol-1) 82.1441
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.00577 (n=6)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Immobility: MAC Rat (atm)0.0146 ± 0.0014 (n=6)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.96 ± 0.02Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Olive Oil / Gas Partition Coeff. at 37°C305 ± 4Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Blood / Gas Partition Coeff. at 37°C9.02 ± 0.41Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Calculated Molecular Properties
van der Waals Volume 98 Å3 
van der Waals Surface Area 146 Å2 
Solvent Accessible Volume 404 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 301 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