Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70210992

Structure

InChI Key CIHNCGJBKQNXOG-UHFFFAOYSA-N
Smiles ClC(=O)c1cccc(c1)N1C(=O)C=CC1=O
InChI
InChI=1S/C11H6ClNO3/c12-11(16)7-2-1-3-8(6-7)13-9(14)4-5-10(13)15/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H6Cl1N1O3
Molecular Weight 235.0
AlogP 1.5
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 54.45
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 61960-57-4
NORMAN SUSDAT
PubChem 3017297
ChemSpider 2285063.0