Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HQ6RUT2PFX
EPA CompTox DTXSID9067067

Structure

InChI Key VTSUWHFLMJLYKN-UHFFFAOYSA-N
Smiles CC(C)Nc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O2/c1-7(2)10-8-3-5-9(6-4-8)11(12)13/h3-7,10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2O2
Molecular Weight 180.09
AlogP 2.42
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.17
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 25186-43-0
NORMAN SUSDAT
FDA SRS HQ6RUT2PFX
PubChem 32833
ChemSpider 30421.0