Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30233889

Structure

InChI Key NYTNOFYCTVSXMC-UHFFFAOYSA-N
Smiles CCC(=O)Oc1c(cc(Cl)cc1C)[N+](=O)[O-]
InChI
InChI=1S/C10H10ClNO4/c1-3-9(13)16-10-6(2)4-7(11)5-8(10)12(14)15/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Cl1N1O4
Molecular Weight 243.03
AlogP 2.87
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84824-99-7
NORMAN SUSDAT
PubChem 44149803
ChemSpider 34998193.0