Molecule Category Free-form
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 AYRNOTNKIMVGIC-UHFFFAOYSA-N
Smiles CC1=C(C)C(=O)C(=C(Cl)C1=O)Cl
InChI
InChI=1S/C8H6Cl2O2/c1-3-4(2)8(12)6(10)5(9)7(3)11/h1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2O2
Molecular Weight 205.04
AlogP 2.32
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 12.0

Cross References

Resources Reference
ChEMBL CHEMBL2252826
PubChem 3609898
SureChEMBL SCHEMBL2575338