Synonyms
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 QQODLKZGRKWIFG-UHFFFAOYSA-N
Smiles CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2
InChI
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18Cl2FNO3
Molecular Weight 434.29
AlogP 5.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 59.32
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as decrease in progeny productionc at 0.125 to 0.75 ppm applied as spray after 60 days in presence of diatomaceous earth Sitophilus oryzae None
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as decrease in progeny productionc at 0.125 to 0.75 ppm applied as spray after 60 days in absence of diatomaceous earth Sitophilus oryzae None
Insecticidal activity against Tribolium confusum (confused flour beetle) infected wheat assessed as increase in mortality at 0.125 ppm applied as spray after 14 days in absence of diatomaceous earth Tribolium confusum 91.0 %
Insecticidal activity against Tribolium confusum (confused flour beetle) infected wheat assessed as increase in mortality at 0.25 to 0.75 ppm applied as spray after 14 days in absence of diatomaceous earth Tribolium confusum 100.0 %
Insecticidal activity against Tribolium confusum (confused flour beetle) infected wheat assessed as increase in mortality at 0.125 to 0.75 ppm applied as spray after 7 days in absence of diatomaceous earth Tribolium confusum None
Insecticidal activity against Tribolium confusum (confused flour beetle) infected wheat assessed as increase in mortality at 0.125 to 0.75 ppm applied as spray after 48 hr in presence of diatomaceous earth Tribolium confusum None
Insecticidal activity against Tribolium confusum (confused flour beetle) infected wheat assessed as increase in mortality at 0.125 to 0.75 ppm applied as spray after 24 hr in absence of diatomaceous earth Tribolium confusum None
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as increase in mortality at 0.125 to 0.25 ppm applied as spray after 14 days in presence of diatomaceous earth Sitophilus oryzae None
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as increase in mortality at 0.75 ppm applied as spray after 14 days in presence of diatomaceous earth Sitophilus oryzae None
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as increase in mortality at 0.75 ppm applied as spray after 14 days in absence of diatomaceous earth Sitophilus oryzae None
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as mortality at 0.75 ppm applied as spray after 7 days in absence of diatomaceous earth Sitophilus oryzae 98.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as increase in mortality at 0.125 ppm applied as spray after 7 days in absence of diatomaceous earth Sitophilus oryzae None
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as increase in mortality at 0.125 to 0.25 ppm applied as spray after 48 hr in presence of diatomaceous earth Sitophilus oryzae None
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as mortality at 0.75 ppm applied as spray after 48 hr in presence of diatomaceous earth Sitophilus oryzae 79.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as mortality at 0.75 ppm applied as spray after 48 hr in absence of diatomaceous earth Sitophilus oryzae 79.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) infected wheat assessed as mortality at 0.125 to 0.75 ppm applied as spray after 24 hr in absence of diatomaceous earth Sitophilus oryzae 6.0 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 5 g/l after 8 days by cage bio assay relative to control Symmetrischema tangolias 100.0 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 5 g/l after 6 days by cage bio assay relative to control Phthorimaea operculella 100.0 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 5 g/l after 36 days by cage bio assay relative to control Symmetrischema tangolias 53.0 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 5 g/l after 36 days by cage bio assay relative to control Phthorimaea operculella 44.0 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 5 g/l after 3 days by cage bio assay relative to control Phthorimaea operculella 100.0 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 5 g/l after 4 days by attract-and-kill assay relative to control Symmetrischema tangolias 100.0 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 5 g/l after 24 hr by attract-and-kill assay relative to control Symmetrischema tangolias 40.0 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 5 g/l after 24 hr by attract-and-kill assay relative to control Phthorimaea operculella 40.0 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 5 g/l after 24 hr by attract-and-kill assay Symmetrischema tangolias None
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 5 g/l after 3 days by cage bio assay relative to control Symmetrischema tangolias 100.0 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 5 g/l after 24 hr by attract-and-kill assay Phthorimaea operculella None
Insecticidal activity against Phthorimaea operculella assessed as mortality at 5 g/l after 4 days by attract-and-kill assay relative to control Phthorimaea operculella 100.0 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 0.35 g/l after 48 hr Symmetrischema tangolias 22.2 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 0.35 g/l after 24 hr Symmetrischema tangolias 10.5 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 0.65 g/l after 48 hr Symmetrischema tangolias 31.6 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 0.65 g/l after 24 hr Symmetrischema tangolias 26.6 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 1.25 g/l after 48 hr Symmetrischema tangolias 42.2 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 1.25 g/l after 24 hr Symmetrischema tangolias 15.6 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 2.5 g/l after 48 hr Symmetrischema tangolias 68.3 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 2.5 g/l after 24 hr Symmetrischema tangolias 52.7 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 5 g/l after 48 hr Symmetrischema tangolias 77.7 %
Insecticidal activity against Symmetrischema tangolias assessed as mortality at 5 g/l after 24 hr Symmetrischema tangolias 59.4 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 0.35 g/l after 48 hr Phthorimaea operculella 31.6 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 0.35 g/l after 24 hr Phthorimaea operculella 21.1 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 0.65 g/l after 48 hr Phthorimaea operculella 47.4 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 0.65 g/l after 24 hr Phthorimaea operculella 26.3 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 1.25 g/l after 24 hr Phthorimaea operculella 38.8 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 1.25 g/l after 48 hr Phthorimaea operculella 63.2 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 2.5 g/l after 48 hr Phthorimaea operculella 63.2 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 2.5 g/l after 24 hr Phthorimaea operculella 47.4 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 5 g/l after 24 hr Phthorimaea operculella 57.9 %
Insecticidal activity against Phthorimaea operculella assessed as mortality at 5 g/l after 48 hr Phthorimaea operculella 84.2 %
Insecticidal activity against Drosophila suzukii assessed as mortality at 24 g/ha by direct application at 22 degC measured after 24 hr Drosophila suzukii 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2104608
PubChem 104926
SureChEMBL SCHEMBL26024