Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NUV7S4KI1I
EPA CompTox DTXSID30185450

Structure

InChI Key UISHBVQQPVMSCS-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(ccc1Cl)C(=O)C1CC1
InChI
InChI=1S/C10H8ClNO3/c11-8-4-3-7(5-9(8)12(14)15)10(13)6-1-2-6/h3-6H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Cl1N1O3
Molecular Weight 225.02
AlogP 2.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 31545-26-3
NORMAN SUSDAT
FDA SRS NUV7S4KI1I
PubChem 1268259
ChemSpider 1064918.0