Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069579

Structure

InChI Key NUZMFISVXZGAJG-UHFFFAOYSA-N
Smiles CCN(CCOC(=O)C)c1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C19H22N4O6S/c1-4-22(11-12-29-14(2)24)16-7-5-15(6-8-16)20-21-18-10-9-17(23(25)26)13-19(18)30(3,27)28/h5-10,13H,4,11-12H2,1-3H3/b21-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N4O6S1
Molecular Weight 434.13
AlogP 3.8
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 9.0
Polar Surface Area 131.54
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 62554-89-6
NORMAN SUSDAT
PubChem 112858
ChemSpider 101149.0