Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60233579

Structure

InChI Key KSNOQBZKQUBLEI-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.Clc1c(ccc(c1)[N+]#N)N1CCCCCC1
InChI
InChI=1S/C12H15ClN3/c13-11-9-10(15-14)5-6-12(11)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1N3
Molecular Weight 236.09
AlogP 4.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 31.39
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84604-31-9
NORMAN SUSDAT
PubChem 16205506
ChemSpider 17333707.0