Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NKZ2EX9F6D
EPA CompTox DTXSID5072646

Structure

InChI Key HBXFQISVGNEFQU-UHFFFAOYSA-N
Smiles CNc1c(Cl)c(Cl)c(NC)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C16H12Cl2N2O2/c1-19-13-9-10(14(20-2)12(18)11(13)17)16(22)8-6-4-3-5-7(8)15(9)21/h3-6,19-20H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12Cl2N2O2
Molecular Weight 334.03
AlogP 3.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 58.2
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 72918-26-4
NORMAN SUSDAT
FDA SRS NKZ2EX9F6D
PubChem 175269
ChemSpider 152754.0