Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60465994

Structure

InChI Key DQEDVGBNEFVPEU-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCN=[N+]=[N-]
InChI
InChI=1S/C9H6F13N3/c10-4(11,2-1-3-24-25-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6F13N3
Molecular Weight 403.04
AlogP 5.82
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 48.76
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 852527-60-7
NORMAN SUSDAT
PubChem 11441040
ChemSpider 9615904.0