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 MWLCSTLCEIAZQL-WMXROQPDSA-N
Smiles C\C(=C\C[C@@H](O)[C@](C)(Br)CCl)\C(=C\Br)\Cl
InChI
InChI=1S/C10H14Br2Cl2O/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,5,9,15H,4,6H2,1-2H3/b7-3-,8-5-/t9-,10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14Br2Cl2O
Molecular Weight 380.93
AlogP 3.74
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0
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 38.9 nmol/cm2
Antifeedant activity against adult of Myzus persicae (green peach aphid) in Hordeum vulgare by choice test Myzus persicae 25.3 nmol/cm2
Antifeedant activity against adult of Leptinotarsa decemlineata in Capsicum annuum by choice test Leptinotarsa decemlineata 100.0 nmol/cm2

Cross References

Resources Reference
ChEMBL CHEMBL2271701
PubChem 10022698