Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9ZX6URA78L
EPA CompTox DTXSID70204654

Structure

InChI Key YBDBYPQFIMSFJW-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Cl)ccc(c1)C(=O)c1ccccc1
InChI
InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl1N1O3
Molecular Weight 261.02
AlogP 3.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 56107-02-9
NORMAN SUSDAT
FDA SRS 9ZX6URA78L
PubChem 41743
ChemSpider 38087.0