Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I108F156M4
EPA CompTox DTXSID80206407

Structure

InChI Key AKLOLDQYWQAREW-UHFFFAOYSA-N
Smiles Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4N2O5
Molecular Weight 184.01
AlogP 1.21
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 106.51
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 577-71-9
NORMAN SUSDAT
FDA SRS I108F156M4
PubChem 11348
ChemSpider 10870.0