Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZK23XU3P8F
EPA CompTox DTXSID50221400

Structure

InChI Key NRZWECORTTWSEF-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(OCO2)cc1C=O
InChI
InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5N1O5
Molecular Weight 195.02
AlogP 1.14
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 78.67
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 712-97-0
NORMAN SUSDAT
FDA SRS ZK23XU3P8F
PubChem 12840
ChemSpider 12310.0