Synonyms
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 ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Smiles Nc1c([S+]([O-])C(F)(F)F)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N
InChI
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H4Cl2F6N4OS
Molecular Weight 437.15
AlogP 5.9
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 103.91
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae measured 24 hr post dose by leaf disk dipping assay Plutella xylostella 21.39 ug.mL-1
Phloem mobility in Ricinus communis (castor bean) seedlings phloem sap assessed as drug level at 200 uM by HPLC-MS method Ricinus communis None
Phloem mobility in Ricinus communis (castor bean) seedlings phloem sap assessed as drug level at 200 uM measured 8 hr post dose by DiBAC4 indicator based flow cytometry Ricinus communis None
Insecticidal activity against Plutella xylostella assessed as mortality at 5 mg/L measured after 72 hr Plutella xylostella 100.0 %
Residual toxicity against compound treated rice leaves-fed adult Anagrus nilaparvatae assessed as mortality measured on day 7 post insecticide treatment to plant Anagrus 50.0 %
Acute oral toxicity against female adult Anagrus nilaparvatae in petridish under laboratory conditions assessed as mortality compound treated as emulsible concentrate with acetone and Triton X-100 measured after 8 hr Anagrus 100.0 %
Acute contact toxicity against adult Anagrus nilaparvatae assessed as dead parasitoid wasps compound treated for 1 hr measured after 8 hr wash-out period Anagrus 0.18 mgAi/L
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L) Trichogramma nubilale 77.6
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 1.82 mgAi/L Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 0.29 mgAi/L
Hydrophobicity, log P of the compound in octanol-water by shaking-flask method None 4.0
Ratio of LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 20 degC to LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 15 degC Apolygus lucorum 5.76
Ratio of LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 15 degC to LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 35 degC Apolygus lucorum 3.4
Ratio of LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 15 degC to LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 30 degC Apolygus lucorum 1.03
Ratio of LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 25 degC to LC50 for third-instar Apolygus lucorum reared in asparagus bean pod at 15 degC Apolygus lucorum 2.12
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 35 degC Apolygus lucorum 0.1 ug.mL-1
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 30 degC Apolygus lucorum 0.33 ug.mL-1
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 25 degC Apolygus lucorum 0.72 ug.mL-1
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 20 degC Apolygus lucorum 1.69 ug.mL-1
Insecticidal activity against third-instar Apolygus lucorum reared in asparagus bean pod assessed as mortality administered by dipping pods in compound solution measured after 48 hr at 15 degC Apolygus lucorum 0.34 ug.mL-1
Ratio of EC50 for Daphnia magna to EC50 for first instar larvae of Cheumatopsyche brevilineata None 3.09
Insecticidal activity against first-instar larvae of Cheumatopsyche brevilineata after 48 hr Cheumatopsyche 0.000153 ug.mL-1
Octanol-water partition coefficient, log KOW of the compound None 4.0
Insecticidal activity against Daphnia magna after 48 hr Daphnia magna 0.19 ug.mL-1
Insecticidal activity against Bemisia tabaci (sweet potato whitefly) infested cabbage leaves assessed as mortality after 48 hr by leaf dip method Bemisia tabaci 3.82 ug.mL-1
Insecticidal activity against Bemisia tabaci (sweet potato whitefly) infested tomato leaves assessed as mortality after 48 hr by leaf dip method Bemisia tabaci 5.96 ug.mL-1
Insecticidal activity against Bemisia tabaci (sweet potato whitefly) infested cucumber leaves assessed as mortality after 48 hr by leaf dip method Bemisia tabaci 8.79 ug.mL-1
Insecticidal activity against Bemisia tabaci (sweet potato whitefly) infested cotton leaves assessed as mortality after 48 hr by leaf dip method Bemisia tabaci 3.51 ug.mL-1
Insecticidal activity against Bemisia tabaci (sweet potato whitefly) infested poinsettia leaves assessed as mortality after 48 hr by leaf dip method Bemisia tabaci 9.13 ug.mL-1
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae (green peach aphid) 4106A membrane at 1 ppm after 70 min Myzus persicae 30.0 %
Selectivity ratio of IC50 for recombinant human GABA receptor to IC50 for housefly GABA receptor None 1090.0
Insecticidal activity against topically-treated Musca domestica (house fly) Musca domestica 0.25 mg.kg-1
Toxicity in ip dosed Mus musculus (mouse) Mus musculus 32.0 mg.kg-1
Inhibition of recombinant Homo sapiens (human) GABA receptor Homo sapiens 2500.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA rho1 receptor Homo sapiens 10000.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1 receptor Homo sapiens 7700.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1gamma2 receptor Homo sapiens 2800.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3gamma2 receptor Homo sapiens 33.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3 receptor Homo sapiens 28.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3gamma2 receptor Homo sapiens 17.0 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3 receptor Homo sapiens 3.1 nM
Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA beta3 receptor Homo sapiens 2.4 nM
Inhibition of Musca domestica (house fly) GABA receptor Musca domestica 2.3 nM
Cross resistant, ratio of LC50 for B-biotype thiamethoxam-resistant Bemisia tabaci (sweet potato whitefly) to LC50 for B-biotype thiamethoxam-sensitive Bemisia tabaci (sweet potato whitefly) Bemisia tabaci 1.08
Insecticidal activity against B-biotype thiamethoxam-resistant Bemisia tabaci (sweet potato whitefly) in cabbage leaf assessed as mortality after 48 hr by leaf disk assay Bemisia tabaci 4.45 ug.mL-1
Insecticidal activity against B-biotype thiamethoxam-sensitive Bemisia tabaci (sweet potato whitefly) in cabbage leaf assessed as mortality after 48 hr by leaf disk assay Bemisia tabaci 4.11 ug.mL-1
Termiticidal activity against Reticulitermes flavipes assessed as mortality after 4 days by forced exposure test Reticulitermes flavipes 0.49 ug/g
Termiticidal activity against Reticulitermes flavipes assessed as mortality at 0.06 ug/g after 7 days by forced exposure test Reticulitermes flavipes 100.0 %
Termiticidal activity against Reticulitermes flavipes assessed as mortality at 0.6 ug/g after 3 days by forced exposure test Reticulitermes flavipes 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL101326
PubChem 3352
SureChEMBL SCHEMBL15088