Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70169951

Structure

InChI Key FTNWWQOFRQZWSC-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1c2cccc(c2ccc1)[N+](=O)[O-]
InChI
InChI=1S/C10H7NO5S/c12-11(13)9-5-1-4-8-7(9)3-2-6-10(8)17(14,15)16/h1-6H,(H,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7N1O5S1
Molecular Weight 253.0
AlogP 1.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 97.51
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 17521-00-5
NORMAN SUSDAT
PubChem 87144
ChemSpider 78609.0