SID14730449

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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 YNFBMDWHEHETJW-UHFFFAOYSA-N
Smiles c1ccc(nc1)c2nc3ccccc3[nH]2
InChI
InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N3
Molecular Weight 195.22
AlogP 2.55
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 41.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Cyperus compressus assessed as disease control at 1000 ppm treated in paddy field during 15 to 20 days relative to control Cyperus compressus 39.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as disease control at 1000 ppm treated in paddy field during 15 to 20 days relative to control Echinochloa crus-galli 39.0 %
Herbicidal activity against Chenopodium album assessed as disease control at 1000 ppm treated in foliage during 15 to 20 days relative to control Chenopodium album 39.0 %
Herbicidal activity against Amaranthus viridis assessed as disease control at 1000 ppm treated in foliage during 15 to 20 days relative to control Amaranthus viridis 39.0 %
Herbicidal activity against Persicaria hydropiper assessed as disease control at 1000 ppm treated in foliage during 15 to 20 days relative to control Persicaria hydropiper 39.0 %
Herbicidal activity against Eleusine indica assessed as disease control at 1000 ppm treated in foliage during 15 to 20 days relative to control Eleusine indica 39.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as disease control at 1000 ppm treated in foliage during 15 to 20 days relative to control Echinochloa crus-galli 39.0 %
Herbicidal activity against Amaranthus viridis assessed as disease control at 1000 ppm treated in soil during 15 to 20 days relative to control Amaranthus viridis 39.0 %
Herbicidal activity against Chenopodium album assessed as disease control at 1000 ppm treated in soil during 15 to 20 days relative to control Chenopodium album 39.0 %
Herbicidal activity against Persicaria hydropiper assessed as disease control at 1000 ppm treated in soil during 15 to 20 days relative to control Persicaria hydropiper 39.0 %
Herbicidal activity against Eleusine indica assessed as disease control at 1000 ppm treated in soil during 15 to 20 days relative to control Eleusine indica 39.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as disease control at 1000 ppm treated in soil during 15 to 20 days relative to control Echinochloa crus-galli 39.0 %
Antifungal activity against Fusarium fujikuroi after 7 days Fusarium fujikuroi 39.0 %
Antibacterial activity against Xanthomonas axonopodis after 7 days Xanthomonas axonopodis 60.0 %
Antifungal activity against Pseudoperonospora cubensis after 7 days Pseudoperonospora cubensis 80.0 %
Antifungal activity against Botryotinia fuckeliana after 7 days Botryotinia fuckeliana 60.0 %
Antifungal activity against Magnaporthe oryzae after 7 days Magnaporthe oryzae 39.0 %
Antibacterial activity against Bacillus subtilis after 48 hr Bacillus subtilis 100.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa after 48 hr Pseudomonas aeruginosa 100.0 ug.mL-1
Herbicidal activity against Oryza sativa assessed as disease control at 1000 ppm treated in paddy field during 15 to 20 days relative to control Oryza sativa 39.0 %

Cross References

Resources Reference
ChEMBL CHEMBL72683
PubChem 70821
SureChEMBL SCHEMBL124947
ZINC ZINC00225950
CONTENTS