Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QWS7ZCG55M
EPA CompTox DTXSID8062656

Structure

InChI Key YYTMNJWMYPSLOD-UHFFFAOYSA-N
Smiles OCCOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O6/c11-3-4-16-8-2-1-6(9(12)13)5-7(8)10(14)15/h1-2,5,11H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N2O6
Molecular Weight 228.04
AlogP 0.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 115.74
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2831-60-9
NORMAN SUSDAT
FDA SRS QWS7ZCG55M
PubChem 76070
ChemSpider 68559.0