Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 39XSR5VP2J
EPA CompTox DTXSID5059084

Structure

InChI Key DQWRNQKJPNUTPJ-UHFFFAOYSA-N
Smiles COc1c(NC(=O)C)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(11(13)14)5-9(8)15-2/h3-5H,1-2H3,(H,10,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10N2O4
Molecular Weight 210.06
AlogP 2.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 84.96
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 93-27-6
NORMAN SUSDAT
FDA SRS 39XSR5VP2J
PubChem 66729
ChemSpider 60095.0