HALOFENOZIDE

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Synonyms
UNII C81K20PELV
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 CNKHSLKYRMDDNQ-UHFFFAOYSA-N
Smiles CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c2ccccc2
InChI
InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19ClN2O2
Molecular Weight 330.81
AlogP 3.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 20 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 85.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 30 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 95.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 40 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 100.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 2.5 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 10.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 5 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 70.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 10 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 0.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 50 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 100.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 100 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 100.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 200 mg/kg at 25 +/-1 degC measured after 4 days Mythimna separata 100.0 %
Stomach toxicity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared on compound pre-treated corn leaves assessed as insect mortality at 2.5 mg/kg measured 4 days post compound treatment Mythimna separata 10.0 %
Stomach toxicity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared on compound pre-treated corn leaves assessed as insect mortality at 5 mg/kg measured 4 days post compound treatment Mythimna separata 70.0 %
Stomach toxicity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared on compound pre-treated corn leaves assessed as insect mortality at 50 mg/kg measured 4 days post compound treatment Mythimna separata 100.0 %
Dissociation constant, pKa of the compound at pH 7.3 None 0.0
Apparent hydrophobicity, log D of the compound in Octanol-buffer None 3.22
Apparent permeability of the compound by PAMPA None -4.76
Hydrophobicity, log P of the compound in octanol-water by shaking-flask method None 3.22
Ratio of LD50 for Spodoptera littoralis to LD50 for Bombyx mori None 12.3
Larvicidal activity against Spodoptera littoralis assessed as mortality applied topically after 1 week Spodoptera littoralis 5.43
Larvicidal activity against Bombyx mori assessed as mortality applied topically after 1 week Bombyx mori 6.52
Selectivity ratio of EC50 for ecdysone receptor in Bombyx mori Bm5 cells to EC50 for ecdysone receptor in Spodoptera littoralis Sl2 cells None 0.17
Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay relative to tebufenozide Spodoptera littoralis 107.0 %
Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay Spodoptera littoralis 457.09 nM
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay relative to tebufenozide Bombyx mori 95.0 %
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay Bombyx mori 77.62 nM
Cytotoxicity against Drosophila melanogaster S2 cells at 10 to 100 uM after 24 hr by CellTiter assay Drosophila melanogaster None
Ratio of EC50 for EcR in Drosophila melanogaster S2 cells to EC50 for EcR in Bombyx mori Bm5 cells None 100.0
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay Bombyx mori 87.1 nM
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells at 100 uM after 24 hr by luciferase reporter gene assay relative to 20-hydroxyecdysone Drosophila melanogaster 57.0 %
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay Drosophila melanogaster 7762.47 nM

Cross References

Resources Reference
ChEMBL CHEMBL226969
FDA SRS C81K20PELV
PubChem 114994
SureChEMBL SCHEMBL55120
CONTENTS