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 JKJDNZFOACWTKF-MRTQXXJCSA-N
Smiles CC(=O)O[C@H]1C[C@@H](O[C@@]1(C)\C(=C\Br)\Cl)C(C)(Br)CCl
InChI
InChI=1S/C12H16Br2Cl2O3/c1-7(17)18-10-4-9(11(2,14)6-15)19-12(10,3)8(16)5-13/h5,9-10H,4,6H2,1-3H3/b8-5-/t9-,10+,11?,12+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16Br2Cl2O3
Molecular Weight 438.97
AlogP 2.9
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
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 100.0 nmol/cm2
Antifeedant activity against adult of Myzus persicae (green peach aphid) in Hordeum vulgare by choice test Myzus persicae 50.0 nmol/cm2
Antifeedant activity against adult of Leptinotarsa decemlineata in Capsicum annuum by choice test Leptinotarsa decemlineata 17.1 nmol/cm2

Cross References

Resources Reference
ChEMBL CHEMBL2271698