N-(4-CHLOROBENZYL)-4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-AMINE

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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 WIHMJXRTCDYOBS-UHFFFAOYSA-N
Smiles Cc1nc(NCc2ccc(Cl)cc2)nc(n1)C(F)(F)F
InChI
InChI=1S/C12H10ClF3N4/c1-7-18-10(12(14,15)16)20-11(19-7)17-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,17,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10ClF3N4
Molecular Weight 302.68
AlogP 3.52
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 50.7
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Amaranthus blitum subsp. Oleraceus at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Amaranthus blitum subsp. oleraceus None
Herbicidal activity against Chenopodium album at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Chenopodium album 100.0 %
Herbicidal activity against Echinochloa crus-galli var. crus-galli at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Echinochloa crus-galli var. crus-galli 100.0 %
Herbicidal activity against Digitaria ciliaris at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Digitaria ciliaris 100.0 %
Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation Spinacia oleracea 107.15 nM
Potency index, ratio of pI50 for simazine to pI50 for test compound against photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method Spinacia oleracea 10.0
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method Spinacia oleracea 104.71 nM
Pre-emergence herbicidal activity against Rotala indica at 400 g a.i./10a measured after 3 weeks by paddy application test Rotala indica 6.0 %
Pre-emergence herbicidal activity against Monochoria vaginalis at 400 g a.i./10a measured after 3 weeks by paddy application test Monochoria vaginalis 6.0 %
Pre-emergence herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi at 400 g a.i./10a measured after 3 weeks by paddy application test Schoenoplectiella juncoides 6.0 %
Pre-emergence herbicidal activity against Echinochloa oryzicola at 400 g a.i./10a measured after 3 weeks by paddy application test Echinochloa oryzicola 6.0 %
Post-emergence herbicidal activity against Persicaria longiseta at 400 g a.i./10a measured after 3 weeks by foliar application test Persicaria longiseta 6.0 %
Post-emergence herbicidal activity against Chenopodium album at 400 g a.i./10a measured after 3 weeks by foliar application test Chenopodium album 6.0 %
Post-emergence herbicidal activity against Digitaria ciliaris at 400 g a.i./10a measured after 3 weeks by foliar application test Digitaria ciliaris 6.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 400 g a.i./10a measured after 3 weeks by foliar application test Echinochloa crus-galli var. crus-galli 4.0 %
Pre-emergence herbicidal activity against Amaranthus blitum subsp. Oleraceus at 400 g a.i./10a measured after 3 weeks by soil application test Amaranthus blitum subsp. oleraceus 6.0 %
Pre-emergence herbicidal activity against Chenopodium album at 400 g a.i./10a measured after 3 weeks by soil application test Chenopodium album 5.0 %
Pre-emergence herbicidal activity against Digitaria ciliaris at 400 g a.i./10a measured after 3 weeks by soil application test Digitaria ciliaris 5.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 400 g a.i./10a measured after 3 weeks by soil application test Echinochloa crus-galli var. crus-galli 3.0 %
Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release Spinacia oleracea 107.15 nM
Herbicidal activity against Persicaria longiseta at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks Persicaria longiseta 91.0 %
Herbicidal activity against Chenopodium album at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks Chenopodium album 91.0 %
Herbicidal activity against Digitaria ciliaris at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks Digitaria ciliaris 100.0 %
Herbicidal activity against Echinochloa crus-galli var. crus-galli at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks Echinochloa crus-galli var. crus-galli 100.0 %
Herbicidal activity against Monochoria vaginalis at 4 kg/ha treated as foliar application at post-emergence after 3 weeks Monochoria vaginalis 100.0 %
Herbicidal activity against Rotala indica at 4 kg/ha treated as foliar application at post-emergence after 3 weeks Rotala indica 91.0 %
Herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi at 4 kg/ha treated as foliar application at post-emergence after 3 weeks Schoenoplectiella juncoides 100.0 %
Herbicidal activity against Echinochloa oryzicola at 4 kg/ha treated as foliar application at post-emergence after 3 weeks Echinochloa oryzicola 91.0 %
Herbicidal activity against Persicaria longiseta at 4 kg/ha treated as soil application at pre-emergence after 3 weeks Persicaria longiseta None
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids by cel free system Spinacia oleracea 104.71 nM
Herbicidal activity against Chenopodium album assessed as killing at 100 g/10 acre measured after 3 weeks by post-emergence/foliar application test Chenopodium album 100.0 %
Herbicidal activity against Stellaria media assessed as killing at 100 g/10 acre measured after 3 weeks by post-emergence/foliar application test Stellaria media 100.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 100 g/10 acre measured after 3 weeks by post-emergence/foliar application test Digitaria ciliaris 76.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 100 g/10 acre measured after 3 weeks by post-emergence/foliar application test Echinochloa crus-galli 26.0 %
Herbicidal activity against Chenopodium album assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/field application test Chenopodium album 100.0 %
Herbicidal activity against Stellaria media assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/field application test Stellaria media 91.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/field application test Digitaria ciliaris 91.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/field application test Echinochloa crus-galli 51.0 %
Herbicidal activity against Rotala indica assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/paddy application test Rotala indica 91.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/paddy application test Schoenoplectiella juncoides 76.0 %
Herbicidal activity against Monochoria vaginalis assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/paddy application test Monochoria vaginalis 100.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 100 g/10 acre measured after 3 weeks by pre-emergence/paddy application test Echinochloa oryzicola 76.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269218
PubChem 15857808
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