UNII LO6K6H48FD
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 DVBUIBGJRQBEDP-UHFFFAOYSA-N
Smiles CNC(=O)c1cc(cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N
InChI
InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14BrClN6O2
Molecular Weight 473.71
AlogP 3.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 112.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against adult male Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 301.5 ug.mL-1 Insecticidal activity against adult male Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 102.0 ug.mL-1
Resistance ratio of LC50 for field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B GCC-AM ST (F4-5) adults to LC50 for laboratory strain of Bemisia tabaci (sweet potato whitefly) biotype B adults Bemisia tabaci 0.752
Resistance ratio of LC50 for field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B GCC-AM (p) (F2) adults to LC50 for laboratory strain of Bemisia tabaci (sweet potato whitefly) biotype B adults Bemisia tabaci 1.21
Resistance ratio of LC50 for field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B Cortez #1 (F4) adults to LC50 for laboratory strain of Bemisia tabaci (sweet potato whitefly) biotype B adults Bemisia tabaci 1.17
Insecticidal activity against laboratory strain of Bemisia tabaci (sweet potato whitefly) biotype B adults infested in cotton seedlings cut stem assessed as mortality measured after 5 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.049 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B GCC-AM ST (F4-5) adults infested in cotton seedlings cut stem assessed as mortality measured after 5 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.037 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B GCC-AM (p) (F2) adults infested in cotton seedlings cut stem assessed as mortality measured after 5 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.059 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B Cortez #1 (F4) adults infested in cotton seedlings cut stem assessed as mortality measured after 5 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.058 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B Devil's garden KAC (F3) eggs in cotton seedlings cut stem assessed as mortality measured after 14 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.033 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B Homestead #1 (F4) eggs in cotton seedlings cut stem assessed as mortality measured after 14 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.023 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B GCC-EV-Tom (F4) eggs in cotton seedlings cut stem assessed as mortality measured after 14 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.034 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B Parrish (F3) eggs in cotton seedlings cut stem assessed as mortality measured after 14 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.015 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B Myakka (F2) eggs in cotton seedlings cut stem assessed as mortality measured after 14 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.023 mgAi/L
Insecticidal activity against field-collected population of Bemisia tabaci (sweet potato whitefly) biotype B Homestead #1 (F2-F3) eggs in cotton seedlings cut stem assessed as mortality measured after 14 days by stabilization treatment based systemic uptake bioassay Bemisia tabaci 0.013 mgAi/L
Insecticidal activity against adult female Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 257.8 ug.mL-1 Insecticidal activity against adult female Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 164.8 ug.mL-1
Insecticidal activity against adult male Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 3.4 ug.mL-1 Insecticidal activity against adult male Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 1.7 ug.mL-1
Insecticidal activity against adult female Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 2.8 ug.mL-1 Insecticidal activity against adult female Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 10.1 ug.mL-1
Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 270.6 ug.mL-1 Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 141.5 ug.mL-1
Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality applied topically on the ventral surface of insect mesothorax after 12 hr Dendroctonus ponderosae 1851.4 ug.mL-1 Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality applied topically on the ventral surface of insect mesothorax after 12 hr Dendroctonus ponderosae 521.8 ug.mL-1
Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 3.0 ug.mL-1 Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 6.2 ug.mL-1
Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality after 12 hr by filter paper assay Dendroctonus ponderosae 56.8 ug.mL-1 Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality after 12 hr by filter paper assay Dendroctonus ponderosae 46.1 ug.mL-1
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality by greenhouse assay Myzus persicae 12.5 ppm
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality by greenhouse assay Plutella xylostella 0.8 ppm
Insecticidal activity against Spodoptera littoralis assessed as mortality by greenhouse assay Spodoptera littoralis 3.1 ppm
Lipophilicity, log P of the compound None 1.9
Aqueous solubility of the compound at pH 7 None 14.0 ppm
Displacement of [3H]-Tritium-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide from Myzus persicae (green peach aphid) ryanodine receptor Myzus persicae 1.0 ppm
Displacement of [3H]-Tritium-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide from Spodoptera littoralis ryanodine receptor Spodoptera littoralis 5.0 ppm

Cross References

Resources Reference
ChEMBL CHEMBL2286761
FDA SRS LO6K6H48FD
PubChem 11578610
SureChEMBL SCHEMBL166640