Keyword(s): Human Metabolites
Molecule Category Free-form
UNII OJL133898O
EPA CompTox DTXSID4025743

Structure

InChI Key APGGSERFJKEWFG-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(CCl)ccc1
InChI
InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)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 619-23-8
NORMAN SUSDAT
FDA SRS OJL133898O
PubChem 12078
ChemSpider 11581.0