Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40233890

Structure

InChI Key AJFVBBYSZQVCNK-UHFFFAOYSA-N
Smiles CC(=O)Oc1c(C)cc(Cl)cc1[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO4/c1-5-3-7(10)4-8(11(13)14)9(5)15-6(2)12/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl1N1O4
Molecular Weight 229.01
AlogP 2.48
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 84825-00-3
NORMAN SUSDAT
PubChem 5743869
ChemSpider 4675550.0