Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60217036

Structure

InChI Key RNRMWTCECDHNQU-UHFFFAOYSA-N
Smiles CC(C)(C)[N+](=Cc1cc[n+]([O-])cc1)[O-]
InChI
InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14N2O2
Molecular Weight 194.11
AlogP 2.29
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 46.38
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 66893-81-0
NORMAN SUSDAT
PubChem 92375
ChemSpider 83397.0