Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E35M7EMD3V
EPA CompTox DTXSID1040293

Structure

InChI Key LRUUNMYPIBZBQH-UHFFFAOYSA-N
Smiles Cn1c(=O)on(c1=O)c1cc(Cl)c(Cl)cc1
InChI
InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl2N2O3
Molecular Weight 259.98
AlogP 1.44
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 57.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 20354-26-1
NORMAN SUSDAT
FDA SRS E35M7EMD3V
PubChem 4690
ChemSpider 4528.0