acrolein   Click here for help

GtoPdb Ligand ID: 2418

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 17.07
Molecular weight 56.03
XLogP 0.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CC=O
Isomeric SMILES C=CC=O
InChI InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChI Key HGINCPLSRVDWNT-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPA1 Hs Activator Agonist 5.3 pEC50 - 1
pEC50 5.3 (EC50 5.011x10-6 M) covalent [1]
Voltage: Physiological
Ligand mentioned in the following text fields