PARAQUAT

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Molecule Category Free-form
UNII PLG39H7695
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 ...

Structure

InChI Key INFDPOAKFNIJBF-UHFFFAOYSA-N
Smiles C[n+]1ccc(cc1)c2cc[n+](C)cc2
InChI
InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2
Molecular Weight 186.25
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 Reference
Phytotoxicity against Lemna aequinoctialis assessed as growth inhibition at 0.015 ug/ml Lemna aequinoctialis 100.0 %
Herbicidal activity against Prosopis farcta assessed as shoot dry weight at 1000 l/ha applied twice followed by harvest measured after vegetative regrowth (Rvb = 2.784 metric tons/ha) Prosopis farcta 0.764 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot fresh weight at 1000 l/ha applied twice followed by harvest measured after vegetative regrowth (Rvb = 3.53 metric tons/ha) Prosopis farcta 0.91 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot dry weight at 1000 l/ha applied twice (Rvb = 1.528 metric tons/ha) Prosopis farcta 0.404 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot fresh weight at 1000 l/ha applied twice (Rvb = 4.18 metric tons/ha) Prosopis farcta 0.93 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot dry weight at 1000 l/ha applied once followed by harvest measured after vegetative regrowth (Rvb = 1.593 metric tons/ha) Prosopis farcta 0.647 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot fresh weight at 1000 l/ha applied once followed by harvest measured after vegetative regrowth (Rvb = 2.062 metric tons/ha) Prosopis farcta 0.757 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot dry weight at 1000 l/ha applied once (Rvb = 0.833 metric tons/ha) Prosopis farcta 0.593 MT/ha
Herbicidal activity against Prosopis farcta assessed as shoot fresh weight at 1000 l/ha applied once (Rvb = 1.72 metric tons/ha) Prosopis farcta 1.27 MT/ha
Inhibition of PSI in Echinochloa crus-galli (barnyard grass) assessed as 50% compound concentration required to accept electrons Echinochloa crus-galli 110.0 uM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as chlorophyll loss at 40 uM measured after 5 days treatment (Rvb = 0%) Echinochloa crus-galli 44.3 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as electrolyte leakage at 40 uM measured after 5 days treatment (Rvb = 100%) Echinochloa crus-galli 438.59 %
Herbicidal activity against Cyperus rotundus assessed as decrease in total dry weight at 0.02 kg/ha applied as spray during post-emergence relative to weed-infested control Cyperus rotundus 60.0 %
Herbicidal activity against Malva sylvestris assessed as decrease in total dry weight at 0.02 kg/ha applied as spray during post-emergence relative to weed-infested control Malva sylvestris 60.0 %
Herbicidal activity against Chenopodium murale assessed as decrease in total dry weight at 0.02 kg/ha applied as spray during postemergence relative to weed-infested control Chenopodium murale 60.0 %
Herbicidal activity against Malva sylvestris assessed as total fresh weight at 0.02 kg/ha applied as spray during post-emergence (Rvb = 23.6 MT/ha) Malva sylvestris 8.2 MT/ha
Herbicidal activity against Cyperus rotundus assessed as total fresh weight at 0.02 kg/ha applied as spray during post-emergence (Rvb = 23.6 MT/ha) Cyperus rotundus 8.2 MT/ha
Herbicidal activity against Chenopodium murale assessed as total fresh weight at 0.02 kg/ha applied as spray during postemergence (Rvb = 23.6 MT/ha) Chenopodium murale 8.2 MT/ha
Phytotoxicity in Allium cepa (onion) seedling assessed as total fresh weight at 0.02 kg/ha applied as spray during postemergence (Rvb = 7.71 MT/ha) Allium cepa 14.11 MT/ha
Phytotoxicity against Lemna aequinoctialis assessed as growth inhibition at 0.015 g/ml after 7 days relative to control Lemna aequinoctialis 100.0 %
Post-emergence herbicidal activity against Euphorbia hirta assessed as reduction of seed germination at 0.48 ppm after 5 to 25 days by pot test Euphorbia hirta None
Post-emergence herbicidal activity against Parthenium hysterophorus assessed as reduction of seed germination at 0.48 ppm after 5 to 25 days by pot test Parthenium hysterophorus None
Post-emergence herbicidal activity against Amaranthus viridis assessed as reduction of seed germination at 0.48 ppm after 5 to 25 days by pot test Amaranthus viridis None
Post-emergence herbicidal activity against Cynodon dactylon assessed as reduction of seed germination at 0.48 ppm after 5 to 25 days by pot test Cynodon dactylon None
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as reduction of seed germination at 0.48 ppm after 5 to 25 days by pot test Digitaria sanguinalis None

Cross References

Resources Reference
ChEMBL CHEMBL74469
FDA SRS PLG39H7695
SureChEMBL SCHEMBL21652
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