Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5X92116L06
EPA CompTox DTXSID8028006

Structure

InChI Key PDQMMZXYWKOZHY-UHFFFAOYSA-N
Smiles CCc1cccc(CC)c1N(CCl)C(=O)CCl
InChI
InChI=1S/C13H17Cl2NO/c1-3-10-6-5-7-11(4-2)13(10)16(9-15)12(17)8-14/h5-7H,3-4,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17Cl2N1O1
Molecular Weight 273.07
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.31
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 40164-69-0
NORMAN SUSDAT
FDA SRS 5X92116L06
PubChem 162007
ChemSpider 142286.0