Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40209757

Structure

InChI Key FWXJLEXAELCZOA-UHFFFAOYSA-N
Smiles COC(=O)c1cc(cc[n+]1[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O5/c1-14-7(10)6-4-5(9(12)13)2-3-8(6)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2O5
Molecular Weight 198.03
AlogP 0.01
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 96.38
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 60923-20-8
NORMAN SUSDAT
PubChem 1712533
ChemSpider 1361888.0