Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z3YN345K2L
EPA CompTox DTXSID1069669

Structure

InChI Key PVDDBRQEFFELHC-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChI
InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-5(9)6(10)3-7(4)11(13)14/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5Cl2N1O4
Molecular Weight 248.96
AlogP 2.69
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 63105-52-2
NORMAN SUSDAT
FDA SRS Z3YN345K2L
PubChem 113008
ChemSpider 101287.0