Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067792

Structure

InChI Key LNEITKYWXMCTLP-UHFFFAOYSA-N
Smiles COc1ccc(cc1NC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c1-6(12)10-8-5-7(11(13)14)3-4-9(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 33721-54-9
NORMAN SUSDAT
PubChem 97239
ChemSpider 87767.0