Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10233842

Structure

InChI Key DLXYWZMHUVVOFZ-UHFFFAOYSA-N
Smiles CC(=O)N(c1ccccc1)c1c(Cl)cccc1[N+](=O)[O-]
InChI
InChI=1S/C14H11ClN2O3/c1-10(18)16(11-6-3-2-4-7-11)14-12(15)8-5-9-13(14)17(19)20/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl1N2O3
Molecular Weight 290.05
AlogP 3.93
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 63.45
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 84803-52-1
NORMAN SUSDAT
PubChem 5743865
ChemSpider 4675546.0