SID7973716

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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 LZDXZPOBLINBEO-UHFFFAOYSA-N
Smiles C(Sc1oc(nn1)c2ccccc2)c3nc4ccccc4[nH]3
InChI
InChI=1S/C16H12N4OS/c1-2-6-11(7-3-1)15-19-20-16(21-15)22-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12N4OS
Molecular Weight 308.36
AlogP 3.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 92.9
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Sagittaria latifolia (broadleaf arrowhead) under paddy conditions Sagittaria latifolia None
Pre-emergence herbicidal activity against Sagittaria latifolia (broadleaf arrowhead) Sagittaria latifolia None
Post-emergence herbicidal activity against Sagittaria latifolia (broadleaf arrowhead) Sagittaria latifolia None
Herbicidal activity against Schoenoplectus acutus (hardstem bulrush) under paddy conditions Schoenoplectus acutus None
Post-emergence herbicidal activity against Schoenoplectus acutus (hardstem bulrush) Schoenoplectus acutus None
Pre-emergence herbicidal activity against Schoenoplectus acutus (hardstem bulrush) Schoenoplectus acutus None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) under paddy conditions Echinochloa crus-galli None
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) Echinochloa crus-galli None
Herbicidal activity against Oryza sativa (rice) under paddy conditions Oryza sativa None
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) Echinochloa crus-galli None
Pre-emergence herbicidal activity against Oryza sativa (rice) Oryza sativa None
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) Abutilon theophrasti None
Post-emergence herbicidal activity against Oryza sativa (rice) Oryza sativa None
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) Abutilon theophrasti None
Herbicidal activity against Convolvulaceae (morning glory family) under paddy conditions Convolvulaceae None
Post-emergence herbicidal activity against Convolvulaceae (morning glory family) Convolvulaceae None
Herbicidal activity against Avena sativa under paddy conditions Avena sativa None
Pre-emergence herbicidal activity against Convolvulaceae (morning glory family) Convolvulaceae None
Pre-emergence herbicidal activity against Avena sativa Avena sativa None
Post-emergence herbicidal activity against Avena sativa Avena sativa None
Insecticidal activity against Spodoptera litura Spodoptera litura None
Insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) Tetranychus cinnabarinus None
Insecticidal activity against Culex pipiens pallens (mosquito) at 3 to 5 ppm Culex pipiens pallens None
Insecticidal activity against Musca domestica (house fly) Musca domestica None
Fungicidal activity against Rhizoctonia solani at 500 ppm after 7 days by poisoned food technique Rhizoctonia solani 65.2 %
Fungicidal activity against Helminthosporium oryzae at 500 ppm after 7 days by poisoned food technique Helminthosporium 73.5 %

Cross References

Resources Reference
ChEMBL CHEMBL1521374
PubChem 156524
SureChEMBL SCHEMBL2242077
ZINC ZINC00458807
CONTENTS