UNII Q42JG8449K
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 UISUNVFOGSJSKD-UHFFFAOYSA-N
Smiles Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2
InChI
InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H9Cl3F5N3O3
Molecular Weight 540.65
AlogP 6.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 80.31
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0
Assay Description Organism Bioactivity Reference
Chronic toxicity against female adult Anagrus nilaparvatae in petridish under laboratory conditions assessed as reduction in fecundity compound treated as emulsible concentrate with acetone and Triton X-101 relative to untreated control Anagrus 49.0 %
Chronic toxicity against female adult Anagrus nilaparvatae in petridish under laboratory conditions assessed as reduction in longetivity compound treated as emulsible concentrate with acetone and Triton X-100 relative to untreated control Anagrus 29.0 %
Acute contact toxicity against adult Anagrus nilaparvatae assessed as dead parasitoid wasps compound treated for 1 hr measured after 8 hr wash-out period Anagrus 1000.0 mgAi/L
Acute oral toxicity against female adult Anagrus nilaparvatae in petridish under laboratory conditions assessed as mortality compound treated as emulsible concentrate with acetone and Triton X-100 measured after 1 to 8 hr Anagrus 4.0 %
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L) Trichogramma nubilale 0.008
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 111205.0 mgAi/L Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 7533.0 mgAi/L
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 25 +/-1 degC after 4 days Mythimna separata 1.03 ug.mL-1
Lipophilicity, log P of the compound by HPLC method None 5.71
Toxicity in Daphnia magna assessed as mobilization concentration measured up to 48 hr Daphnia magna 0.5 ppb
Insecticidal activity against second or third-instar Plutella xylostella (diamondback moth) in compound treated cabbage leaves at 26 degC Plutella xylostella 0.04 ppm

Cross References

Resources Reference
ChEMBL CHEMBL2251411
FDA SRS Q42JG8449K
PubChem 91708
SureChEMBL SCHEMBL44257