4-CHLOROPHENYL(3-MESITYL-2-OXO-1-OXASPIRO[4.4]NON-3-EN-4-YL)OXALATE

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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 UBFQMBBYCIGVMY-UHFFFAOYSA-N
Smiles Cc1cc(C)c(C2=C(OC(=O)C(=O)Oc3ccc(Cl)cc3)C4(CCCC4)OC2=O)c(C)c1
InChI
InChI=1S/C25H23ClO6/c1-14-12-15(2)19(16(3)13-14)20-21(25(32-22(20)27)10-4-5-11-25)31-24(29)23(28)30-18-8-6-17(26)7-9-18/h6-9,12-13H,4-5,10-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23ClO6
Molecular Weight 454.9
AlogP 6.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 78.9
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Stomach toxicity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 600 mg/kg at 25 +/-1 degC after 4 days Mythimna separata 70.0 %
Stomach toxicity against third-instar larval stage of Ostrinia nubilalis (European corn borer) in corn leaves assessed as mortality at 600 mg/kg at 25 +/-1 degC treated for 3-5 secs before larval infestation after 4 days by leaf-dip method Ostrinia nubilalis 50.0 %
Stomach toxicity against third-instar larval stage of Helicoverpa armigerain compound-pretreated corn leaves assessed as mortality at 600 mg/kg at 25 +/-1 degC after 4 days by leaf-dip method Helicoverpa armigera 30.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 0.5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 0.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 1 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 60.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 2.5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 70.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 90.0 %
Acaricidal activity against larvae of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 10 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 100.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 0.25 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 60.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 0.5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 80.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 1 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 90.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 2.5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 100.0 %
Acaricidal activity against eggs of Tetranychus cinnabarinus (carmine spider mite) in sieva bean leaves assessed as mortality at 5 mg/kg at 25 +/-1 degC treated for 3 secs measured after 4 days Tetranychus cinnabarinus 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228805
PubChem 56851572
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