Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00175888

Structure

InChI Key UEZJOQCWOFDUOR-UHFFFAOYSA-N
Smiles Nc1cccc2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O
InChI
InChI=1S/C14H9NO5S/c15-9-5-1-3-7-11(9)14(17)12-8(13(7)16)4-2-6-10(12)21(18,19)20/h1-6H,15H2,(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9N1O5S1
Molecular Weight 303.02
AlogP 1.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 114.53
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 21552-84-1
NORMAN SUSDAT
PubChem 88943
ChemSpider 80255.0