Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZJ6GGT3K66
EPA CompTox DTXSID6059154

Structure

InChI Key IHFRMUGEILMHNU-UHFFFAOYSA-N
Smiles Oc1c(C=O)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O4
Molecular Weight 167.02
AlogP 1.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.44
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 97-51-8
NORMAN SUSDAT
FDA SRS ZJ6GGT3K66
PubChem 66808
ChemSpider 60173.0