Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F8R8J54RAF
EPA CompTox DTXSID5060695

Structure

InChI Key UKWUOTZGXIZAJC-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(cc1O)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/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 619-19-2
NORMAN SUSDAT
FDA SRS F8R8J54RAF
PubChem 69266
ChemSpider 62478.0