UNII 375WQ7596S
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 ZXQYGBMAQZUVMI-RDDWSQKMSA-N
Smiles CC1(C)[C@H](\C=C(/Cl)\C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2
InChI
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19ClF3NO3
Molecular Weight 449.85
AlogP 5.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 59.32
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L) Trichogramma nubilale 2.19
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 127.6 mgAi/L Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 13.69 mgAi/L
Relative toxicity in adult Doru luteipes (earwigs) in compound treated maize leaf assessed as mortality measured by time-mortality bioassay Doru 1.23
Insecticidal activity against adult Doru luteipes (earwigs) in compound treated maize leaf assessed as mortality measured by time-mortality bioassay Doru 2.12 hr
Relative toxicity in second instar Spodoptera frugiperda (fall armyworm) in compound treated maize leaf assessed as mortality measured by Time-mortality bioassay Spodoptera frugiperda 1.47
Insecticidal activity in second instar Spodoptera frugiperda (fall armyworm) in compound treated maize leaf assessed as mortality measured by Time-mortality bioassay Spodoptera frugiperda 25.03 min
Selectivity ratio of LC50 for adult earwig species Doru luteipes to LC50 for second instar fall armyworm Spodoptera frugiperda by concentration-mortality bioassay None 23.7
Relative toxicity in adult Doru luteipes (earwigs) in compound treated maize leaf assessed as mortality measured after 48 hr by concentration-mortality bioassay Doru 45000.0
Insecticidal activity against adult Doru luteipes (earwigs) in compound treated maize leaf assessed as mortality measured after 48 hr by concentration-mortality bioassay Doru 16.6 ug.mL-1
Relative toxicity in second instar Spodoptera frugiperda (fall armyworm) in compound treated maize leaf assessed as mortality measured after 48 hr by concentration-mortality bioassay Spodoptera frugiperda 6.0
Insecticidal activity in second instar Spodoptera frugiperda (fall armyworm) in compound treated maize leaf assessed as mortality measured after 48 hr by concentration-mortality bioassay Spodoptera frugiperda 0.7 ug.mL-1
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 96 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 48 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 24 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 12 hr relative to control Leptinotarsa decemlineata 90.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 96 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 48 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 24 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 12 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 93.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 93.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 24 hr relative to control Leptinotarsa decemlineata 90.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 12 hr relative to control Leptinotarsa decemlineata 86.7 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 100.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 100.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 24 hr relative to control Leptinotarsa decemlineata 86.7 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 12 hr relative to control Leptinotarsa decemlineata 73.3 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 100.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 100.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 24 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 100.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 12 hr relative to control Leptinotarsa decemlineata 80.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 100.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 100.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 24 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 86.7 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 12 hr relative to control Leptinotarsa decemlineata 73.3 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 96 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 48 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 24 hr relative to control Leptinotarsa decemlineata 90.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 1 mg after 12 hr relative to control Leptinotarsa decemlineata 60.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 96 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 48 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 24 hr relative to control Leptinotarsa decemlineata 93.3 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 0.5 mg after 12 hr relative to control Leptinotarsa decemlineata 63.3 %
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae (green peach aphid) 4106A membrane at 1 ppm after 70 min Myzus persicae 3.0 %
Antifeedant activity against third-instar larval stage of Plutella xylostella (diamondback moth) infested compound-treated leaf assessed as reduction in feeding damage at 124 mg a.i/L after 48 hr by leaf disk assay relative to untreated control Plutella xylostella 99.6 %
Antifeedant activity against third-instar larval stage of Plutella xylostella (diamondback moth) infested compound-treated leaf assessed as time required to stop feeding at 124 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min) Plutella xylostella 8.1 min
Antifeedant activity against third-instar larval stage of Trichoplusia ni (cabbage looper) infested compound-treated leaf assessed as reduction in feeding damage at 124 mg a.i/L after 48 hr by leaf disk assay relative to untreated control Trichoplusia ni 99.9 %
Antifeedant activity against third-instar larval stage of Spodoptera exigua infested compound-treated leaf assessed as time required to stop feeding at 124 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min) Spodoptera exigua 5.4 min
Antifeedant activity against third-instar larval stage of Spodoptera exigua infested compound-treated leaf assessed as reduction in feeding damage at 124 mg a.i/L after 48 hr by leaf disk assay relative to untreated control Spodoptera exigua 99.5 %
Antifeedant activity against third-instar larval stage of Helicoverpa zea (corn earworm) infested compound-treated leaf assessed as reduction in feeding damage at 124 mg a.i/L after 48 hr by leaf disk assay relative to untreated control Helicoverpa zea 99.9 %
Antifeedant activity against third-instar larval stage of Helicoverpa zea (corn earworm) infested compound-treated leaf assessed as time required to stop feeding at 124 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min) Helicoverpa zea 7.3 min
Antifeedant activity against third-instar larval stage of Trichoplusia ni (cabbage looper) infested compound-treated leaf assessed as time required to stop feeding at 124 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min) Trichoplusia ni 9.3 min

Cross References

Resources Reference
ChEMBL CHEMBL2251732
FDA SRS 375WQ7596S
PubChem 6440557
SureChEMBL SCHEMBL679697