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 QYMMJNLHFKGANY-UHFFFAOYSA-N
Smiles CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
InChI
InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15BrClO3PS
Molecular Weight 373.63
AlogP 4.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 70.64
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L) Trichogramma nubilale 3333.0
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 1.73 mgAi/L Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 0.18 mgAi/L
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 5.3
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 4.0
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 7.9
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 4.2
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 3.9
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 24.3 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 18.5 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 36.2 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 19.5 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 17.7 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 4.6 microgAi/g
Resistant factor, ratio of LC50 for Aphis gossypii clone Ivo (cotton aphid) to Aphis gossypii clone NM1 Aphis gossypii 0.4
Resistant factor, ratio of LC50 for Aphis gossypii clone Burk (cotton aphid) to Aphis gossypii clone NM1 Aphis gossypii 4.4
Resistant factor, ratio of LC50 for Aphis gossypii clone Auber (cotton aphid) to Aphis gossypii clone NM1 Aphis gossypii 5.3
Resistant factor, ratio of LC50 for Aphis gossypii clone PsP4 (cotton aphid) to Aphis gossypii clone NM1 Aphis gossypii 6.8
Resistant factor, ratio of LC50 for Aphis gossypii clone C4 (cotton aphid) to Aphis gossypii clone NM1 Aphis gossypii 1.3
Resistant factor, ratio of LC50 for Aphis gossypii clone C9 (cotton aphid) to Aphis gossypii clone NM1 Aphis gossypii 1.5
Insecticidal activity against Aphis gossypii clone Ivo (cotton aphid) in cotton plant leaf assessed as mortality after 24 hr by leaf disk assay Aphis gossypii 4.3 ugAi/ml
Insecticidal activity against Aphis gossypii clone Burk (cotton aphid) in cotton plant leaf assessed as mortality after 24 hr by leaf disk assay Aphis gossypii 50.0 ugAi/ml
Insecticidal activity against Aphis gossypii clone Auber (cotton aphid) in egg plant leaf assessed as mortality after 24 hr by leaf disk assay Aphis gossypii 59.6 ugAi/ml
Insecticidal activity against Aphis gossypii clone PsP4 (cotton aphid) in pepper plant leaf assessed as mortality after 24 hr by leaf disk assay Aphis gossypii 77.1 ugAi/ml
Insecticidal activity against Aphis gossypii clone C4 (cotton aphid) in zucchini or squash leaf assessed as mortality after 24 hr by leaf disk assay Aphis gossypii 15.0 ugAi/ml
Insecticidal activity against Aphis gossypii clone C9 (cotton aphid) in zucchini or squash leaf assessed as mortality after 24 hr by leaf disk assay Aphis gossypii 17.2 ugAi/ml
Insecticidal activity against Aphis gossypii clone NM1 (cotton aphid) in zucchini or squash leaf assessed as mortality after 24 hr by leaf disk assay Aphis gossypii 11.3 ugAi/ml

Cross References

Resources Reference
ChEMBL CHEMBL2138242
PubChem 38779
SureChEMBL SCHEMBL25281