Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5H3N9F1AIT
EPA CompTox DTXSID5069671

Structure

InChI Key IIOLRSLJSWKIEX-UHFFFAOYSA-N
Smiles COC(=O)c1cc(cc(Cl)c1Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H5Cl2NO4/c1-15-8(12)5-2-4(11(13)14)3-6(9)7(5)10/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 63105-54-4
NORMAN SUSDAT
FDA SRS 5H3N9F1AIT
PubChem 113010
ChemSpider 101289.0