Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HB8U484NPM
EPA CompTox DTXSID9025744

Structure

InChI Key BXCBUWKTXLWPSB-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(CCl)cccc1
InChI
InChI=1S/C7H6ClNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O2
Molecular Weight 171.01
AlogP 2.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 612-23-7
NORMAN SUSDAT
FDA SRS HB8U484NPM
PubChem 11921
ChemSpider 11427.0