Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q3U058H86V
EPA CompTox DTXSID30865962

Structure

InChI Key XYCMOTOFHFTUIU-JTQLQIEISA-N
Smiles CC(C)(C)NC[C@H](O)COc1cc(Cl)ccc1Cl
InChI
InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19Cl2NO2
Molecular Weight 291.08
AlogP 3.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 41.49
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 39563-28-5
NORMAN SUSDAT
FDA SRS Q3U058H86V