Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UCG337W522
EPA CompTox DTXSID9022289

Structure

InChI Key JWOSXVMUUBWGOL-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/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 42087-80-9
NORMAN SUSDAT
FDA SRS UCG337W522
PubChem 39135
ChemSpider 35805.0