Electrostatic potential surface for M053
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 CH2=CH-CH2-CH=CH2
Molecular Formula C5H8
Chemical Group Alkene
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M053
CAS Number 591-93-5
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 11099
PubChem (External Link) 11587
Chemicalize.org (External Link) CAS No 591-93-5
SMILES String C=CCC=C
Molecular Weight (g.mol-1) 68.1175
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0867 (n=5)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Immobility: MAC Rat (atm)0.104 ± 0.01 (n=5)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.19 ± 0.01Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Olive Oil / Gas Partition Coeff. at 37°C54 ± 0.3Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Blood / Gas Partition Coeff. at 37°C1.18 ± 0.05Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Calculated Molecular Properties
van der Waals Volume 83 Å3 
van der Waals Surface Area 120 Å2 
Solvent Accessible Volume 339 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 254 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