Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F9KQ5NY29Z
EPA CompTox DTXSID30158023

Structure

InChI Key PICNSXCJRMYANX-UHFFFAOYSA-N
Smiles COC(=O)c1c(Cl)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O4
Molecular Weight 215.0
AlogP 2.03
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13324-11-3
NORMAN SUSDAT
FDA SRS F9KQ5NY29Z
PubChem 83343
ChemSpider 75202.0