Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1F71K030P0
EPA CompTox DTXSID2068218

Structure

InChI Key QAWANAKJSLISKW-UHFFFAOYSA-N
Smiles COC(=O)c1c(Cl)ccc(Cl)c1[N+](=O)[O-]
InChI
InChI=1S/C8H5Cl2NO4/c1-15-8(12)6-4(9)2-3-5(10)7(6)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 40188-83-8
NORMAN SUSDAT
FDA SRS 1F71K030P0
PubChem 38412
ChemSpider 35207.0