Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LR57TMF6F3
EPA CompTox DTXSID50233402

Structure

InChI Key ZHFGLQLHVTZCGJ-UHFFFAOYSA-N
Smiles Cc1cc(C)c(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O4/c1-7-6-8(2)11(14(17)18)9(12(3,4)5)10(7)13(15)16/h6H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N2O4
Molecular Weight 252.11
AlogP 3.42
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 86.28
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84434-22-0
NORMAN SUSDAT
FDA SRS LR57TMF6F3
PubChem 3019859
ChemSpider 2286928.0