Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066446

Structure

InChI Key YEUGEQUFPMJGCD-UHFFFAOYSA-N
Smiles Cc1c(cc(cc1)C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N2O3
Molecular Weight 180.05
AlogP 1.79
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 87.22
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 19013-11-7
NORMAN SUSDAT
PubChem 87896
ChemSpider 79299.0