omega-chloroacetophenone   Click here for help

GtoPdb Ligand ID: 6285

Synonyms: chloromethyl phenyl ketone | mace (lacrimator) | phenacyl chloride | tear gas
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 2
Topological polar surface area 17.07
Molecular weight 154.02
XLogP 2.14
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES ClCC(=O)c1ccccc1
Isomeric SMILES ClCC(=O)c1ccccc1
InChI InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
InChI Key IMACFCSSMIZSPP-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

References
1. Brône B, Peeters PJ, Marrannes R, Mercken M, Nuydens R, Meert T, Gijsen HJ. (2008)
Tear gasses CN, CR, and CS are potent activators of the human TRPA1 receptor.
Toxicol Appl Pharmacol, 231 (2): 150-6. [PMID:18501939]