Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9QFQ32CUQ5
EPA CompTox DTXSID5060699

Structure

InChI Key CJDICMLSLYHRPT-UHFFFAOYSA-N
Smiles CN(C)c1cccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O2
Molecular Weight 166.07
AlogP 1.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 46.38
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 619-31-8
NORMAN SUSDAT
FDA SRS 9QFQ32CUQ5
PubChem 69269
ChemSpider 9305580.0