Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XSJ8CPM4LS
EPA CompTox DTXSID00177564

Structure

InChI Key RCLKXSIRDRWUGX-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Nc2ccc(Cl)cc2)cccc1
InChI
InChI=1S/C12H9ClN2O2/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)15(16)17/h1-8,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl1N2O2
Molecular Weight 248.04
AlogP 3.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.17
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 23008-56-2
NORMAN SUSDAT
FDA SRS XSJ8CPM4LS
PubChem 89958
ChemSpider 81205.0