Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70459026

Structure

InChI Key YMBLTOGTYNFTRX-UHFFFAOYSA-N
Smiles Cc1c[n+]([O-])c(C)c(C)c1[N+]([O-])=O
InChI
InChI=1S/C8H10N2O3/c1-5-4-9(11)7(3)6(2)8(5)10(12)13/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O3
Molecular Weight 182.07
AlogP 1.15
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 70.08
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 86604-79-7
NORMAN SUSDAT
PubChem 11217611
ChemSpider 9392665.0