Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UTY7TN9FTP
EPA CompTox DTXSID00214746

Structure

InChI Key IODMEDPPCXSFLD-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(o1)[N+](=O)[O-]
InChI
InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3N1O5
Molecular Weight 157.0
AlogP 0.89
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 93.58
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 645-12-5
NORMAN SUSDAT
FDA SRS UTY7TN9FTP
PubChem 12577
ChemSpider 12057.0