Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S4ZN85A6ZA
EPA CompTox DTXSID70198463

Structure

InChI Key NGWLWEKYLVWRNX-UHFFFAOYSA-N
Smiles Cc1cc(c(cc1)C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)7(4-5)10(12)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1O3
Molecular Weight 199.0
AlogP 2.28
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 50424-81-2
NORMAN SUSDAT
FDA SRS S4ZN85A6ZA
PubChem 3016522
ChemSpider 2284457.0