Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GKV85F2ZXL
EPA CompTox DTXSID0022228

Structure

InChI Key YEVPHFIFGUWSMG-UHFFFAOYSA-N
Smiles CC(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O3
Molecular Weight 199.0
AlogP 2.45
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 5465-65-6
NORMAN SUSDAT
FDA SRS GKV85F2ZXL
PubChem 79596
ChemSpider 11910.0