Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90170928

Structure

InChI Key JYKRMBCKXZSUKV-UHFFFAOYSA-N
Smiles OC(=O)c1cc2c(cc1)C(=O)c1c(Cl)ccc(Cl)c1C2=O
InChI
InChI=1S/C15H6Cl2O4/c16-9-3-4-10(17)12-11(9)13(18)7-2-1-6(15(20)21)5-8(7)14(12)19/h1-5H,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H6Cl2O4
Molecular Weight 319.96
AlogP 3.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 71.44
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 18018-22-9
NORMAN SUSDAT
PubChem 87406
ChemSpider 78843.0