Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3BLD9LVT3X
EPA CompTox DTXSID4025745

Structure

InChI Key KGCNHWXDPDPSBV-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(CCl)cc1
InChI
InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)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 100-14-1
NORMAN SUSDAT
FDA SRS 3BLD9LVT3X
PubChem 7482
ChemSpider 7202.0