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
References
1. Bautista DM, Jordt SE, Nikai T, Tsuruda PR, Read AJ, Poblete J, Yamoah EN, Basbaum AI, Julius D. (2006)
TRPA1 mediates the inflammatory actions of environmental irritants and proalgesic agents.
Cell, 124 (6): 1269-82. [PMID:16564016]