Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070134

Structure

InChI Key IDACRSRWLVEBGV-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.CN(C)c1ccc(cc1Cl)[N+]#N
InChI
InChI=1S/C8H9ClN3/c1-12(2)8-4-3-6(11-10)5-7(8)9/h3-5H,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1N3
Molecular Weight 182.05
AlogP 2.89
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 31.39
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 64909-33-7
NORMAN SUSDAT
PubChem 103043
ChemSpider 93094.0