Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XHQ6D15979
EPA CompTox DTXSID9040265

Structure

InChI Key OFDYMSKSGFSLLM-UHFFFAOYSA-N
Smiles CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
InChI
InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13F3N4O4
Molecular Weight 322.09
AlogP 2.95
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 115.54
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 29091-05-2
NORMAN SUSDAT
FDA SRS XHQ6D15979
PubChem 34468
ChemSpider 31718.0