Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FS6SN3F7XE
EPA CompTox DTXSID30188305

Structure

InChI Key QPYAUURPGVXHFK-UHFFFAOYSA-N
Smiles CN(C)c1c(cc(cc1[N+](=O)[O-])N1C(=O)C=CC1=O)[N+](=O)[O-]
InChI
InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10N4O6
Molecular Weight 306.06
AlogP 1.0
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 126.9
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 3475-74-9
NORMAN SUSDAT
FDA SRS FS6SN3F7XE
PubChem 18990
ChemSpider 17928.0