Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10168882

Structure

InChI Key ZJGBFJBMTKEFNQ-UHFFFAOYSA-N
Smiles OC(=O)c1cccc(c1)N1C(=O)C=CC1=O
InChI
InChI=1S/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7N1O4
Molecular Weight 217.04
AlogP 0.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 74.68
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 17057-07-7
NORMAN SUSDAT
PubChem 86926
ChemSpider 78417.0