Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80864561

Structure

InChI Key GANZODCWZFAEGN-UHFFFAOYSA-N
Smiles O=C(O)c1cc(S)ccc1[N+](=O)[O-]
InChI
InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5NO4S
Molecular Weight 198.99
AlogP 1.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 80.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 15139-21-6
NORMAN SUSDAT
PubChem 123648