Synonyms
UNII 3K2T2626KI
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 BGNQYGRXEXDAIQ-UHFFFAOYSA-N
Smiles CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
InChI
InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N6O7S
Molecular Weight 414.39
AlogP 0.86
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 172.01
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 30 g/ha treated after 15 days transplanting Oryza sativa 105.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 30 g/ha treated after 10 days transplanting Oryza sativa 101.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 30 g/ha treated after 7 days transplanting Oryza sativa 100.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 30 g/ha treated after 3 days transplanting Oryza sativa 99.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 20 g/ha treated after 7 days transplanting Oryza sativa 96.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 20 g/ha treated after 3 days transplanting Oryza sativa 100.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 30 g/ha treated after 15 days transplanting Oryza sativa 101.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 30 g/ha treated after 10 days transplanting Oryza sativa 102.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 30 g/ha treated after 7 days transplanting Oryza sativa 104.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 30 g/ha treated after 3 days transplanting Oryza sativa 104.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 20 g/ha treated after 7 days transplanting Oryza sativa 107.0 %
Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 20 g/ha treated after 3 days transplanting Oryza sativa 104.0 %
Herbicidal activity against Cyperus serotinus assessed as weed control in transplanted rice field at 30 g/ha treated after 15 days transplanting Cyperus serotinus 97.0 %
Herbicidal activity against Sagittaria pygmaea assessed as weed control in transplanted rice field at 30 g/ha treated after 15 days transplanting Sagittaria pygmaea 95.0 %
Herbicidal activity against broadleaf weed assessed as weed control in transplanted rice field at 30 g/ha treated after 15 days transplanting None 100.0 %
Herbicidal activity against Monochoria vaginalis assessed as weed control in transplanted rice field at 30 g/ha treated after 15 days transplanting Monochoria vaginalis 97.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as weed control in transplanted rice field at 30 g/ha treated after 15 days transplanting Schoenoplectiella juncoides 97.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as weed control in transplanted rice field at 30 g/ha treated after 15 days transplanting Echinochloa crus-galli 85.0 %
Herbicidal activity against Cyperus serotinus assessed as weed control in transplanted rice field at 30 g/ha treated after 10 days transplanting Cyperus serotinus 97.0 %
Herbicidal activity against Sagittaria pygmaea assessed as weed control in transplanted rice field at 30 g/ha treated after 10 days transplanting Sagittaria pygmaea 95.0 %
Herbicidal activity against broadleaf weed assessed as weed control in transplanted rice field at 30 g/ha treated after 10 days transplanting None 100.0 %
Herbicidal activity against Monochoria vaginalis assessed as weed control in transplanted rice field at 30 g/ha treated after 10 days transplanting Monochoria vaginalis 93.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as weed control in transplanted rice field at 30 g/ha treated after 10 days transplanting Schoenoplectiella juncoides 93.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as weed control in transplanted rice field at 30 g/ha treated after 10 days transplanting Echinochloa crus-galli 90.0 %
Herbicidal activity against Cyperus serotinus assessed as weed control in transplanted rice field at 30 g/ha treated after 7 days transplanting Cyperus serotinus 100.0 %
Herbicidal activity against Sagittaria pygmaea assessed as weed control in transplanted rice field at 30 g/ha treated after 7 days transplanting Sagittaria pygmaea 98.0 %
Herbicidal activity against broadleaf weed assessed as weed control in transplanted rice field at 30 g/ha treated after 7 days transplanting None 100.0 %
Herbicidal activity against Monochoria vaginalis assessed as weed control in transplanted rice field at 30 g/ha treated after 7 days transplanting Monochoria vaginalis 100.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as weed control in transplanted rice field at 30 g/ha treated after 7 days transplanting Schoenoplectiella juncoides 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as weed control in transplanted rice field at 30 g/ha treated after 7 days transplanting Echinochloa crus-galli 98.0 %
Herbicidal activity against Cyperus serotinus assessed as weed control in transplanted rice field at 30 g/ha treated after 3 days transplanting Cyperus serotinus 100.0 %
Herbicidal activity against Sagittaria pygmaea assessed as weed control in transplanted rice field at 30 g/ha treated after 3 days transplanting Sagittaria pygmaea 97.0 %
Herbicidal activity against broadleaf weed assessed as weed control in transplanted rice field at 30 g/ha treated after 3 days transplanting None 100.0 %
Herbicidal activity against Monochoria vaginalis assessed as weed control in transplanted rice field at 30 g/ha treated after 3 days transplanting Monochoria vaginalis 100.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as weed control in transplanted rice field at 30 g/ha treated after 3 days transplanting Schoenoplectiella juncoides 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as weed control in transplanted rice field at 30 g/ha treated after 3 days transplanting Echinochloa crus-galli 97.0 %
Herbicidal activity against Cyperus serotinus assessed as weed control in transplanted rice field at 20 g/ha treated after 7 days transplanting Cyperus serotinus 100.0 %
Herbicidal activity against broadleaf weed assessed as weed control in transplanted rice field at 20 g/ha treated after 7 days transplanting None 100.0 %
Herbicidal activity against Sagittaria pygmaea assessed as weed control in transplanted rice field at 20 g/ha treated after 7 days transplanting Sagittaria pygmaea 98.0 %
Herbicidal activity against Monochoria vaginalis assessed as weed control in transplanted rice field at 20 g/ha treated after 7 days transplanting Monochoria vaginalis 100.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as weed control in transplanted rice field at 20 g/ha treated after 7 days transplanting Schoenoplectiella juncoides 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as weed control in transplanted rice field at 20 g/ha treated after 7 days transplanting Echinochloa crus-galli 98.0 %
Herbicidal activity against Cyperus serotinus assessed as weed control in transplanted rice field at 20 g/ha treated after 3 days transplanting Cyperus serotinus 98.0 %
Herbicidal activity against Sagittaria pygmaea assessed as weed control in transplanted rice field at 20 g/ha treated after 3 days transplanting Sagittaria pygmaea 95.0 %
Herbicidal activity against broadleaf weed assessed as weed control in transplanted rice field at 20 g/ha treated after 3 days transplanting None 100.0 %
Herbicidal activity against Monochoria vaginalis assessed as weed control in transplanted rice field at 20 g/ha treated after 3 days transplanting Monochoria vaginalis 100.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as weed control in transplanted rice field at 20 g/ha treated after 3 days transplanting Schoenoplectiella juncoides 97.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as weed control in transplanted rice field at 20 g/ha treated after 3 days transplanting Echinochloa crus-galli 98.0 %
Herbicidal activity against Eleocharis kuroguwai assessed as growth inhibition treated 7 to 15 days after planting measured by post-emergence activity assay Eleocharis kuroguwai 7.4 gAi/ha
Herbicidal activity against two-leaf stage Sagittaria pygmaea assessed as growth inhibition treated 7 to 15 days after planting measured by post-emergence activity assay Sagittaria pygmaea 2.7 gAi/ha
Herbicidal activity against three to four-leaf stage Cyperus serotinus assessed as growth inhibition treated 7 to 15 days after planting measured by postemergence activity assay Cyperus serotinus 1.9 gAi/ha
Herbicidal activity against three to four-leaf stage Alisma canaliculatum assessed as growth inhibition treated 7 to 15 days after planting measured by post-emergence activity assay Alisma canaliculatum 1.4 gAi/ha
Herbicidal activity against three to five-leaf stage Monochoria vaginalis assessed as growth inhibition treated 7 to 15 days after planting measured by postemergence activity assay Monochoria vaginalis 2.7 gAi/ha
Herbicidal activity against two-leaf stage Schoenoplectiella juncoides assessed as growth inhibition treated 7 to 15 days after planting measured by postemergence activity assay Schoenoplectiella juncoides 13.0 gAi/ha
Herbicidal activity against Eleocharis kuroguwai assessed as growth inhibition measured after 2 days by pre-emergence activity assay Eleocharis kuroguwai 1.9 gAi/ha
Herbicidal activity against 1.5 leaf stage Echinochloa crus-galli (barnyard grass) assessed as growth inhibition treated 7 to 15 days after planting measured by postemergence activity assay Echinochloa crus-galli 18.0 gAi/ha
Herbicidal activity against Cyperus serotinus assessed as growth inhibition measured after 2 days by preemergence activity assay Cyperus serotinus 0.9 gAi/ha
Herbicidal activity against Sagittaria pygmaea assessed as growth inhibition measured after 2 days by pre-emergence activity assay Sagittaria pygmaea 1.9 gAi/ha
Herbicidal activity against Alisma canaliculatum assessed as growth inhibition measured after 2 days by pre-emergence activity assay Alisma canaliculatum 2.1 gAi/ha
Herbicidal activity against Monochoria vaginalis assessed as growth inhibition measured after 2 days by preemergence activity assay Monochoria vaginalis 2.7 gAi/ha
Herbicidal activity against Schoenoplectiella juncoides assessed as growth inhibition measured after 2 days by preemergence activity assay Schoenoplectiella juncoides 8.3 gAi/ha
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Oryza sativa 5.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition measured after 2 days by preemergence activity assay Echinochloa crus-galli 13.0 gAi/ha
Herbicidal activity against Rotala indica assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Rotala indica 90.0 %
Herbicidal activity against Monochoria vaginalis assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Monochoria vaginalis 90.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Schoenoplectiella juncoides 90.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Echinochloa crus-galli 40.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2313155
FDA SRS 3K2T2626KI
PubChem 91750
SureChEMBL SCHEMBL22006
ZINC ZINC02564894