Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071622

Structure

InChI Key HJJJOCOYMMBYNN-UHFFFAOYSA-N
Smiles CCN(CC)c1cc2c(Cc3cc(Cl)c(C)cc23)cc1
InChI
InChI=1S/C18H20ClN/c1-4-20(5-2)15-7-6-13-9-14-10-18(19)12(3)8-16(14)17(13)11-15/h6-8,10-11H,4-5,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20Cl1N1
Molecular Weight 285.13
AlogP 5.07
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 3.24
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 68528-00-7
NORMAN SUSDAT
PubChem 110476
ChemSpider 99166.0