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paraquat   Click here for help

GtoPdb Ligand ID: 4552

Synonyms: 1,1'-dimethyl-4,4' bipyridinium dichloride
Compound class: Synthetic organic
Comment: The chemical structure shown here, and in the table links above, represent paraquat dichloride. The parent molecule has PubChem CID 15939.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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/)

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Canonical SMILES C[n+]1ccc(cc1)c1cc[n+](cc1)C.[Cl-].[Cl-]
Isomeric SMILES C[n+]1ccc(cc1)c1cc[n+](cc1)C.[Cl-].[Cl-]
InChI InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2
InChI Key FIKAKWIAUPDISJ-UHFFFAOYSA-L

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. Chen Y, Zhang S, Sorani M, Giacomini KM. (2007)
Transport of paraquat by human organic cation transporters and multidrug and toxic compound extrusion family.
J Pharmacol Exp Ther, 322 (2): 695-700. [PMID:17495125]