Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I4GTP10QU5
EPA CompTox DTXSID80184771

Structure

InChI Key MBLJZGSJLSUHRO-UHFFFAOYSA-N
Smiles Cc1ncc(n1CCOS(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C7H11N3O5S/c1-6-8-5-7(10(11)12)9(6)3-4-15-16(2,13)14/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N3O5S1
Molecular Weight 249.04
AlogP 0.08
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 104.33
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 30746-54-4
NORMAN SUSDAT
FDA SRS I4GTP10QU5
PubChem 93141
ChemSpider 84086.0