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 MQEXMTGIUATVRU-FNCQTZNRSA-N
Smiles CC(C)(C(=O)\C=C\c1ccc(Cl)cc1)C(=O)\C=C\c2ccc(Cl)cc2
InChI
InChI=1S/C21H18Cl2O2/c1-21(2,19(24)13-7-15-3-9-17(22)10-4-15)20(25)14-8-16-5-11-18(23)12-6-16/h3-14H,1-2H3/b13-7+,14-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18Cl2O2
Molecular Weight 373.27
AlogP 6.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Induction of Homo sapiens (human) RBC haemolysis at 2 ug/ml by spectrophotometric anlaysis Homo sapiens 100.0 %
Antioxidant activity assessed as inhibition of ABTS radical production at 1 mg/ml None 2.32 %

Cross References

Resources Reference
ChEMBL CHEMBL2281868
PubChem 76312659