Electrostatic potential surface for M039
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)3-CH3
Molecular Formula C5H12
Chemical Group Alkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M039
CAS Number 109-66-0
ChEMBL (External Link) CHEMBL16102
ChEBI (External Link) CHEBI:37830
Drug Bank (External Link) DB03119
ChemSpider (External Link) 7712
PubChem (External Link) 8003
Chemicalize.org (External Link) CAS No 109-66-0
SMILES String CCCCC
Molecular Weight (g.mol-1) 72.1493
In Vivo Activity Data
Immobility: MAC Rat (atm)0.127 ± 0.006 (n=5)Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1993;77:12-8
Convulsant: Rat ED50 (atm)0.069 (n=3)Eger EI II, Koblin DD, Sonner J, et al. Anesth Analg 1999;88:884-92
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.0147 ± 0.0006 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Olive Oil / Gas Partition Coeff. at 37°C59.3 ± 2.1 (n=4)Taheri S, Laster MJ, Liu J, et al. Anesth Analg 1993;77:7-11
Vapour Pressure at 20°C (atm)0.618Liu J, Laster MJ, Taheri S, et al. Anesth Analg 1993;77:12-8
Calculated Molecular Properties
van der Waals Volume 100 Å3 
van der Waals Surface Area 152 Å2 
Solvent Accessible Volume 380 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 282 Å2(based on a 1.4Å probe)
Notes
Check: MAC Correction needed?
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