Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HPM5AZ39WE
EPA CompTox DTXSID10167931

Structure

InChI Key LZWWZQXBKVZKIP-UHFFFAOYSA-N
Smiles Cc1c(cc(cc1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6N2O6
Molecular Weight 226.02
AlogP 1.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 123.58
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 16533-71-4
NORMAN SUSDAT
FDA SRS HPM5AZ39WE
PubChem 85477
ChemSpider 77091.0