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 DTCZNJROCVEBBU-DAXSKMNVSA-N
Smiles CC(=O)OC(C\C=C(\C)/C(Cl)C(Br)Br)C(C)(Br)CCl
InChI
InChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4-

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17Br3Cl2O2
Molecular Weight 503.88
AlogP 5.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Hordeum vulgare (barley) assessed as photosynthetic efficiency in leaf Hordeum vulgare None
Antifeedant activity against L6 larvae of Spodoptera littoralis in Solanum tuberosum by choice test Spodoptera littoralis None
Antifeedant activity against adult of Rhopalosiphum padi in Hordeum vulgare by choice test Rhopalosiphum padi 70.0 nmol/cm2
Antifeedant activity against adult of Leptinotarsa decemlineata in Capsicum annuum by choice test Leptinotarsa decemlineata 70.0 nmol/cm2

Cross References

Resources Reference
ChEMBL CHEMBL2271704
PubChem 76334216