Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII W9H0R50KY0
EPA CompTox DTXSID30158705

Structure

InChI Key KZTZJUQNSSLNAG-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)[S](O)(=O)=O.NCCO[N+]([O-])=O;NCCO[N+]([O-])=O
InChI
InChI=1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H6N2O3
Molecular Weight 106.04
AlogP -0.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 78.39
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 13445-63-1
NORMAN SUSDAT
FDA SRS W9H0R50KY0