Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70589630

Structure

InChI Key GWYKHOLLVPAQFF-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(OCc2ccccn2)c(Cl)c1
InChI
InChI=1S/C12H9ClN2O3/c13-11-7-10(15(16)17)4-5-12(11)18-8-9-3-1-2-6-14-9/h1-7H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl1N2O3
Molecular Weight 264.03
AlogP 3.22
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 65.26
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 179687-79-7
NORMAN SUSDAT
PubChem 17469433
ChemSpider 11096729.0