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 GHHZELQYJPWSMG-UHFFFAOYSA-N
Smiles CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C
InChI
InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Br2O2
Molecular Weight 321.99
AlogP 3.19
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Toxicity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as mortality at 10 ug/ml for 24 hr by topical application Trichoplusia ni 5.0 %
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as feeding deterrence index at 50 microg/cm'2 by feeding deterrent bioassay Trichoplusia ni 42.2 %

Cross References

Resources Reference
ChEMBL CHEMBL1231418
PDB BNT
PubChem 34474
SureChEMBL SCHEMBL919786