Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K6VT9V44MC
EPA CompTox DTXSID8060404

Structure

InChI Key ZDYXCTXUWJOXLL-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.CCOc1c(ccc(c1)N(CC)CC)[N+]#N
InChI
InChI=1S/C12H18N3O/c1-4-15(5-2)10-7-8-11(14-13)12(9-10)16-6-3/h7-9H,4-6H2,1-3H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N3O1
Molecular Weight 220.14
AlogP 3.42
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 40.62
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 584-59-8
NORMAN SUSDAT
FDA SRS K6VT9V44MC
PubChem 68507
ChemSpider 61782.0