Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2071944

Structure

InChI Key JTDNAYJQWWTNDA-UHFFFAOYSA-N
Smiles CC(=O)OCCc1c(cccc1)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO4/c1-8(12)15-7-6-9-4-2-3-5-10(9)11(13)14/h2-5H,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O4
Molecular Weight 209.07
AlogP 1.7
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 69.44
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68966-79-0
NORMAN SUSDAT
PubChem 13261
ChemSpider 12703.0