Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8SL84Q8B6C
EPA CompTox DTXSID20210609

Structure

InChI Key QRYSWXFQLFLJTC-UHFFFAOYSA-N
Smiles OC(=O)c1cc(c(O)cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O5
Molecular Weight 183.02
AlogP 1.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 100.67
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 616-82-0
NORMAN SUSDAT
FDA SRS 8SL84Q8B6C
PubChem 12033
ChemSpider 7176.0