Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9RH5QD57CD
EPA CompTox DTXSID90155770

Structure

InChI Key KBVOCALKCZCXKK-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Cl)c2c1C(=O)c1c(c(Cl)ccc1)C2=O
InChI
InChI=1S/C14H5Cl2NO4/c15-7-3-1-2-6-10(7)14(19)11-8(16)4-5-9(17(20)21)12(11)13(6)18/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H5Cl2N1O4
Molecular Weight 320.96
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 77.28
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 128-96-1
NORMAN SUSDAT
FDA SRS 9RH5QD57CD
PubChem 31421
ChemSpider 29151.0