Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071581

Structure

InChI Key IGKCDUQXBMHKHG-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccccc1/C(=CC=O)/Cl
InChI
InChI=1S/C9H6ClNO3/c10-8(5-6-12)7-3-1-2-4-9(7)11(13)14/h1-6H/b8-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl1N1O3
Molecular Weight 211.0
AlogP 2.37
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68516-50-7
NORMAN SUSDAT
PubChem 110409
ChemSpider 4942099.0