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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL458019
CHEMBL458019
Compound Name PARAQUAT DICHLORIDE
ChEMBL Synonyms Methyl Viologen | Paraquat
Max Phase 0
Trade Names
Molecular Formula C12H14Cl2N2

Additional synonyms for CHEMBL458019 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].[Cl-].C[n+]1ccc(cc1)c2cc[n+](C)cc2
Standard InChI InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6- ...
Download InChI
Standard InChI Key FIKAKWIAUPDISJ-UHFFFAOYSA-L

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL458019

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
186.3 186.1157 2.56 1 7.76 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.56 -2.56 2 14 0.61

Structural Alerts

There are 4 structural alerts for CHEMBL458019. To view alerts please click here.

Compound Cross References

HRAC D - PHOTOSYSTEM-I-ELECTRON DIVERSION
D1 - BIPYRIDYLIUM
D12 - PARAQUAT
ChemSpider ChemSpider:FIKAKWIAUPDISJ-UHFFFAOYSA-L
PubChem SID: 57260150
Wikipedia Paraquat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL458019



ACToR 1910-42-5 136338-65-3
Atlas methyl viologen methyl viologen dichloride
Brenda 107818
ChEBI 28786
eMolecules 497112
EPA CompTox Dashboard DTXSID7024243
FDA SRS 2KZ83GSS73
Guide to Pharmacology 4552
Human Metabolome Database HMDB0033121
KEGG Ligand C00225
Mcule MCULE-7000160142
MolPort MolPort-002-328-631
PubChem 15938
PubChem: Thomson Pharma 14823628
SureChEMBL SCHEMBL21653

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/FIKAKWIAUPDISJ-UHFFFAOYSA-L spacer
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