UNII 52H0D26MWR
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 VBCVPMMZEGZULK-NRFANRHFSA-N
Smiles COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4
InChI
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17ClF3N3O7
Molecular Weight 527.83
AlogP 5.83
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 106.97
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against L3 to L4 larvae of Diparopsis watersi assessed as mortality after 48 hr by leaf disc assay Diparopsis watersi 77.7 %
Insecticidal activity against Helicoverpa armigera assessed as time above which insecticide kills less than 50% of larvae by measuring index of persistence in presence of 24 mm of simulated rain applied at three days interval Helicoverpa armigera 3.7 day
Insecticidal activity against Helicoverpa armigera assessed as time above which insecticide kills less than 50% of larvae by measuring index of persistence under in absence of rain Helicoverpa armigera 8.4 day
Insecticidal activity against L5 larvae of Helicoverpa armigera assessed as mortality after 48 hr by leaf disk assay Helicoverpa armigera 94.5 %
Insecticidal activity against L4 larvae of Helicoverpa armigera assessed as mortality after 48 hr by leaf disk assay Helicoverpa armigera 90.9 %
Insecticidal activity against L3 larvae of Helicoverpa armigera assessed as mortality after 48 hr by leaf disk assay Helicoverpa armigera 89.3 %
Insecticidal activity against L2 larvae of Helicoverpa armigera assessed as mortality after 48 hr by leaf disk assay Helicoverpa armigera 78.9 %
Insecticidal activity against L1 larvae of Helicoverpa armigera assessed as mortality after 48 hr by leaf disk assay Helicoverpa armigera 86.2 %
Insecticidal activity against L3 to L4 larvae of Earias spp. assessed as mortality after 48 hr by leaf disk assay Earias 90.8 %
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Gaschiga isolated from tomato plant to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 0.4
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Ngong to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 1.4
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Pitoa isolated from tomato plant to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 2.0
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Pitoa isolated from maize plant to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 1.1
Resistance factor, ratio of LD50 for fourth-instar larval stage of pyrethroid-resistance Helicoverpa armigera laboratory strain GS-RR06 to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 1.0
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Gaschiga isolated from tomato plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 0.3 microgAi/g
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Ngong isolated from cotton plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 0.9 microgAi/g
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Pitoa isolated from tomato plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 1.3 microgAi/g
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Pitoa isolated from maize plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 0.7 microgAi/g
Insecticidal activity against fourth-instar larval stage of pyrethroid-resistance Helicoverpa armigera laboratory strain GS-RR06 assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 0.7 microgAi/g
Insecticidal activity against fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 0.7 microgAi/g
Insecticidal activity against Aedes aegypti assessed as insect mortality at 2 ppm Aedes aegypti 40.0 %
Antifeedant activity against third-instar larval stage of Plutella xylostella (diamondback moth) infested compound-treated leaf assessed as reduction in feeding damage at 244 mg a.i/L after 48 hr by leaf disk assay relative to untreated control Plutella xylostella 96.6 %
Antifeedant activity against third-instar larval stage of Plutella xylostella (diamondback moth) infested compound-treated leaf assessed as time required to stop feeding at 244 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min) Plutella xylostella 151.6 min
Antifeedant activity against third-instar larval stage of Trichoplusia ni (cabbage looper) infested compound-treated leaf assessed as reduction in feeding damage at 244 mg a.i/L after 48 hr by leaf disk assay relative to untreated control Trichoplusia ni 94.8 %
Antifeedant activity against third-instar larval stage of Trichoplusia ni (cabbage looper) infested compound-treated leaf assessed as time required to stop feeding at 244 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min) Trichoplusia ni 83.6 min
Antifeedant activity against third-instar larval stage of Spodoptera exigua infested compound-treated leaf assessed as time required to stop feeding at 244 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min) Spodoptera exigua 54.2 min
Antifeedant activity against third-instar larval stage of Spodoptera exigua infested compound-treated leaf assessed as reduction in feeding damage at 244 mg a.i/L after 48 hr by leaf disk assay relative to untreated control Spodoptera exigua 95.4 %
Antifeedant activity against third-instar larval stage of Helicoverpa zea (corn earworm) infested compound-treated leaf assessed as reduction in feeding damage at 244 mg a.i/L after 48 hr by leaf disk assay relative to untreated control Helicoverpa zea 93.4 %
Antifeedant activity against third-instar larval stage of Helicoverpa zea (corn earworm) infested compound-treated leaf assessed as time required to stop feeding at 244 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min) Helicoverpa zea 77.2 min

Cross References

Resources Reference
ChEMBL CHEMBL197676
FDA SRS 52H0D26MWR
PubChem 107720
SureChEMBL SCHEMBL22073