PARAQUAT DICHLORIDE


Synonyms	Methyl Viologen Paraquat
UNII	2KZ83GSS73
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	FIKAKWIAUPDISJ-UHFFFAOYSA-L
Smiles	[Cl-].[Cl-].C[n+]1ccc(cc1)c2cc[n+](C)cc2
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H14Cl2N2
Molecular Weight	257.16
AlogP	2.56
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	7.76
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Post-emergent herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as dry biomass at 60 uM after 14 days relative to control	Lolium multiflorum	32.0 %
Post-emergent herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as dry biomass at 60 uM after 14 days relative to control	Triticum aestivum	67.0 %
Post-emergent herbicidal activity against Trifolium alexandrinum assessed as dry biomass at 60 uM after 14 days relative to control	Trifolium alexandrinum	57.0 %
Post-emergent herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as dry biomass at 40 uM after 14 days relative to control	Lolium multiflorum	54.0 %
Post-emergent herbicidal activity against Physalis ixocarpa assessed as dry biomass at 60 uM after 14 days relative to control	Physalis ixocarpa	84.0 %
Post-emergent herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as dry biomass at 40 uM after 14 days relative to control	Triticum aestivum	67.0 %
Post-emergent herbicidal activity against Trifolium alexandrinum assessed as dry biomass at 40 uM after 14 days relative to control	Trifolium alexandrinum	59.0 %
Post-emergent herbicidal activity against Physalis ixocarpa assessed as dry biomass at 40 uM after 14 days relative to control	Physalis ixocarpa	100.0 %
Post-emergent herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as dry biomass at 20 uM after 14 days relative to control	Lolium multiflorum	97.0 %
Post-emergent herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as dry biomass at 20 uM after 14 days relative to control	Triticum aestivum	83.0 %
Post-emergent herbicidal activity against Physalis ixocarpa assessed as dry biomass at 20 uM after 14 days relative to control	Physalis ixocarpa	104.0 %
Post-emergent herbicidal activity against Trifolium alexandrinum assessed as dry biomass at 20 uM after 14 days relative to control	Trifolium alexandrinum	67.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL458019
FDA SRS	2KZ83GSS73
PubChem	15938
SureChEMBL	SCHEMBL21653

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).