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 GJEREQYJIQASAW-UHFFFAOYSA-N
Smiles CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl
InChI
InChI=1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14ClF4N3O
Molecular Weight 363.74
AlogP 6.12
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 47.04
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
In-vivo inhibition of Bemisia tabaci (sweet potato whitefly) AChE isolated from white fly feeding on compound-pre-treated cotton leaves for 48 hr assessed as reduction in acetylthiocholine iodide hydrolysis by Ellman method based colorimetry Bemisia tabaci None
Inhibition of AChE in Bemisia tabaci (sweet potato whitefly) homogenates assessed as reduction in acetylthiocholine iodide hydrolysis by Ellman method based colorimetry Bemisia tabaci None
Insecticidal activity against Spodoptera littorali first-instar stages grown on compound pre-treated cotton leaves assessed as insect mortality under out door conditions at 16 mg/L of active ingredient measured after 2 days post dose Spodoptera littoralis 80.0 %
Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) reared on compound pre-treated cotton seedlings assessed as insect mortality under out door conditions at 30 mg/L of active ingredient measured after 2 days post dose Bemisia tabaci 30.0 %
Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) reared on compound pre-treated cotton seedlings assessed as insect mortality under out door conditions at 30 mg/L of active ingredient measured after 1 days post dose Bemisia tabaci 90.0 %
Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) reared on compound pre-treated cotton seedlings assessed as insect mortality at 20 mg/L of active ingredient measured after 7 days post dose Bemisia tabaci None
Insecticidal activity against Spodoptera littorali first-instar stages grown on compound pre-treated cotton leaves assessed as insect mortality at 16 mg/L of active ingredient measured after 14 days post dose Spodoptera littoralis 28.0 %
Insecticidal activity against Spodoptera littorali first-instar stages grown on compound pre-treated cotton leaves assessed as insect mortality at 16 mg/L of active ingredient measured after 7 days post dose Spodoptera littoralis 55.0 %
Insecticidal activity against Spodoptera littorali first-instar stages grown on compound pre-treated cotton leaves assessed as insect mortality at 16 mg/L of active ingredient measured up to 4 days post dose Spodoptera littoralis 80.0 %
Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) reared on compound pre-treated cotton seedlings assessed as insect mortality at 20 mg/L of active ingredient measured up to 4 days post dose Bemisia tabaci 80.0 %
Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) exposed to 0.1 mg of active ingredient per liter of compound for 30 generations reared on compound pre-treated cotton seedlings assessed as insect mortality at 0.8 mg/L of active ingredient Bemisia tabaci 6.32 mgAi/L Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) exposed to 0.1 mg of active ingredient per liter of compound for 30 generations reared on compound pre-treated cotton seedlings assessed as insect mortality at 0.8 mg/L of active ingredient Bemisia tabaci 2.38 mgAi/L
Insecticidal activity against Myzus persicae Fluf-RG-15 (green peach aphid) first nymphal stages exposed to 0.1 mg of active ingredient per liter of compound for 15 generations grown on compound pre-treated mustard leaves assessed as insect mortality measured 72 hr post compound dose Myzus persicae 1.22 mgAi/L Insecticidal activity against Myzus persicae Fluf-RG-15 (green peach aphid) first nymphal stages exposed to 0.1 mg of active ingredient per liter of compound for 15 generations grown on compound pre-treated mustard leaves assessed as insect mortality measured 72 hr post compound dose Myzus persicae 0.31 mgAi/L
Insecticidal activity against thiamethoxam-resistant adult Bemisia tabaci ActRQ-G95 reared on compound-pre-treated cotton seedlings assessed as insect mortality Bemisia tabaci 2.4 mgAi/L Insecticidal activity against thiamethoxam-resistant adult Bemisia tabaci ActRQ-G95 reared on compound-pre-treated cotton seedlings assessed as insect mortality Bemisia tabaci 0.41 mgAi/L
Inhibition of oviposition of Bemisia tabaci biotype B (sweet potato whitefly) reared on cotton seedlings at 10 mg/L of active ingredient by oviposition nonchoice assay Bemisia tabaci None
Inhibition of oviposition of Bemisia tabaci biotype B (sweet potato whitefly) reared on cotton seedlings at 10 mg/L of active ingredient by oviposition choice assay Bemisia tabaci None
Insecticidal activity against Spodoptera littorali first-instar stages grown on compound pre-treated cotton leaves assessed as insect mortality at 0.5 mg/L of active ingredient measured 72 hr post compound dose Spodoptera littoralis 90.0 %
Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) reared on compound-pretreated cotton seedlings assessed as insect mortality at 0.5 mg/L of active ingredient measured 48 hr post compound dose Bemisia tabaci 94.0 %
Insecticidal activity against Spodoptera littorali first-instar stages grown on compound pre-treated cotton leaves assessed as insect mortality measured 72 hr post compound dose Spodoptera littoralis 2.38 mgAi/L
Insecticidal activity against Spodoptera littorali first-instar stages grown on compound pre-treated cotton leaves assessed as insect mortality at 6.32 mg/L of active ingredient measured 72 hr post compound dose Spodoptera littoralis 90.0 %
Insecticidal activity against Myzus persicae (green peach aphid) first nymphal stages grown on compound pre-treated mustard leaves assessed as insect mortality measured 72 hr post compound dose Myzus persicae 1.12 mgAi/L Insecticidal activity against Myzus persicae (green peach aphid) first nymphal stages grown on compound pre-treated mustard leaves assessed as insect mortality measured 72 hr post compound dose Myzus persicae 0.39 mgAi/L
Insecticidal activity against Myzus persicae (green peach aphid) first nymphal stages grown on compound pre-treated mustard leaves assessed as insect mortality at 1 mg/L of active ingredient measured 72 hr post compound dose Myzus persicae 90.0 %
Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) reared on cotton seedlings assessed as induction of insect mortality Bemisia tabaci 1.24 mgAi/L Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) reared on cotton seedlings assessed as induction of insect mortality Bemisia tabaci 0.35 mgAi/L
Insecticidal activity against adult Bemisia tabaci biotype B (sweet potato whitefly) reared on cotton seedlings assessed as insect mortality at 0.8 mg/L of active ingredient Bemisia tabaci 97.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2229803
PubChem 11079009
SureChEMBL SCHEMBL26581