Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PR8KNC8RQW
EPA CompTox DTXSID4058994

Structure

InChI Key SQFLFRQWPBEDHM-UHFFFAOYSA-N
Smiles Cc1ccc(Cl)cc1[N+]([O-])=O
InChI
InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O2
Molecular Weight 171.01
AlogP 2.56
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 89-59-8
NORMAN SUSDAT
FDA SRS PR8KNC8RQW
PubChem 6975
ChemSpider 6709.0