Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DF3NJ2XW84
EPA CompTox DTXSID5069673

Structure

InChI Key GTTBQPFPHTXRSZ-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cl)c(cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H5Cl2NO4/c1-15-8(12)4-2-6(10)7(11(13)14)3-5(4)9/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 63105-61-3
NORMAN SUSDAT
FDA SRS DF3NJ2XW84
PubChem 113012
ChemSpider 101291.0