Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J98OF12KZP
EPA CompTox DTXSID5067843

Structure

InChI Key BHIJMLGSGLWEIR-UHFFFAOYSA-N
Smiles COC(=O)c1c(Cl)c(cc(Cl)c1)[N+](=O)[O-]
InChI
InChI=1S/C8H5Cl2NO4/c1-15-8(12)5-2-4(9)3-6(7(5)10)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 34408-25-8
NORMAN SUSDAT
FDA SRS J98OF12KZP
PubChem 36821
ChemSpider 33793.0