METHYL 2-[3-METHYL-(2-FLUORO-4-CHLORO-5-ETHYLSULFONAMIDEPHENYL)-4,5-DIHYDRO-5-OXO-1H-1,2,4-TRIAZOL-4-YL]METHYLPHENYL-2-(E)-METHOXYIMINOACETATE

/static/temp/default.svg Search structure
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 HWWUBTQWUGDUBI-LHLOQNFPSA-N
Smiles CCS(=O)(=O)Nc1cc(N2N=C(C)N(Cc3ccccc3\C(=N/OC)\C(=O)OC)C2=O)c(F)cc1Cl
InChI
InChI=1S/C22H23ClFN5O6S/c1-5-36(32,33)27-18-11-19(17(24)10-16(18)23)29-22(31)28(13(2)25-29)12-14-8-6-7-9-15(14)20(26-35-4)21(30)34-3/h6-11,27H,5,12H2,1-4H3/b26-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23ClFN5O6S
Molecular Weight 539.96
AlogP 2.76
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 138.35
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Triticum aestivum (wheat) plant assessed as growth inhibition at 450 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Triticum aestivum None
Phytotoxicity against Triticum aestivum (wheat) plant assessed as growth inhibition at 300 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Triticum aestivum None
Phytotoxicity against Triticum aestivum (wheat) plant assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Triticum aestivum None
Phytotoxicity against Triticum aestivum (wheat) plant assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Triticum aestivum 40.0 %
Phytotoxicity against Brassica napus (oilseed rape) assessed as growth inhibition at 300 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Brassica napus None
Phytotoxicity against Brassica napus (oilseed rape) assessed as growth inhibition at 450 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Brassica napus None
Phytotoxicity against Brassica napus (oilseed rape) assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Brassica napus None
Phytotoxicity against Brassica napus (oilseed rape) assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Brassica napus 80.0 %
Phytotoxicity against Zea mays (maize) plant assessed as growth inhibition at 450 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Zea mays None
Phytotoxicity against Zea mays (maize) plant assessed as growth inhibition at 300 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Zea mays None
Phytotoxicity against Zea mays (maize) plant assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Zea mays None
Phytotoxicity against Zea mays (maize) plant assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Zea mays 40.0 %
Phytotoxicity against Glycine max (soybean) plant assessed as growth inhibition at 450 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Glycine max None
Phytotoxicity against Glycine max (soybean) plant assessed as growth inhibition at 300 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Glycine max None
Phytotoxicity against Glycine max (soybean) plant assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Glycine max None
Phytotoxicity against Glycine max (soybean) plant assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Glycine max 60.0 %
Phytotoxicity against Gossypium hirsutum (cotton) plant assessed as growth inhibition at 450 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Gossypium hirsutum None
Phytotoxicity against Gossypium hirsutum (cotton) plant assessed as growth inhibition at 300 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Gossypium hirsutum None
Phytotoxicity against Gossypium hirsutum (cotton) plant assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Gossypium hirsutum None
Phytotoxicity against Gossypium hirsutum (cotton) plant assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Gossypium hirsutum 60.0 %
Phytotoxicity against Oryza sativa (rice) plant assessed as growth inhibition at 450 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Oryza sativa 10.0 %
Phytotoxicity against Oryza sativa (rice) plant assessed as growth inhibition at 300 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Oryza sativa 0.0 %
Phytotoxicity against Oryza sativa (rice) plant assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Oryza sativa 0.0 %
Phytotoxicity against Oryza sativa (rice) plant assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 30 days post treatment protocol under greenhouse conditions Oryza sativa 0.0 %
Herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Setaria viridis 50.0 %
Herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Setaria viridis 50.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Digitaria sanguinalis 50.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Digitaria sanguinalis 50.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Echinochloa crus-galli 50.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Echinochloa crus-galli 50.0 %
Herbicidal activity against Portulaca oleracea assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Portulaca oleracea 100.0 %
Herbicidal activity against Portulaca oleracea assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Portulaca oleracea 100.0 %
Herbicidal activity against Portulaca oleracea assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Portulaca oleracea 100.0 %
Herbicidal activity against Cerastium arvense assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Cerastium arvense 100.0 %
Herbicidal activity against Cerastium arvense assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Cerastium arvense 100.0 %
Herbicidal activity against Cerastium arvense assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Cerastium arvense 80.0 %
Herbicidal activity against Eclipta prostrata assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Eclipta prostrata 80.0 %
Herbicidal activity against Eclipta prostrata assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Eclipta prostrata 80.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Amaranthus retroflexus 80.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Amaranthus retroflexus 80.0 %
Herbicidal activity against Brassica juncea assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Brassica juncea 80.0 %
Herbicidal activity against Brassica juncea assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Brassica juncea 80.0 %
Herbicidal activity against Senna tora assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Senna tora 100.0 %
Herbicidal activity against Senna tora assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Senna tora 80.0 %
Herbicidal activity against Senna tora assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Senna tora 50.0 %
Herbicidal activity against Chenopodium album assessed as growth inhibition at 75 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Chenopodium album 80.0 %
Herbicidal activity against Chenopodium album assessed as growth inhibition at 37.5 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Chenopodium album 50.0 %
Herbicidal activity against Chenopodium album assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Chenopodium album 80.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica juncea assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Brassica juncea 80.0 %
Herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Setaria viridis 50.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Echinochloa crus-galli 50.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 150 g of active ingredient/ha administered using post-emergence treatment measured 15 days post treatment protocol under greenhouse conditions Digitaria sanguinalis 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2252785
CONTENTS