Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MT5AZC48R8
EPA CompTox DTXSID80210605

Structure

InChI Key FOWXIRIJHSFCRC-UHFFFAOYSA-N
Smiles Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N2O4
Molecular Weight 196.05
AlogP 2.12
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 86.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 616-72-8
NORMAN SUSDAT
FDA SRS MT5AZC48R8
PubChem 12029
ChemSpider 11534.0