Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 02DQX562CR
EPA CompTox DTXSID30170220

Structure

InChI Key CLZXREZAEIUCGG-UHFFFAOYSA-N
Smiles COc1c(C)cc(N(CCCl)CCCl)c2ccccc12
InChI
InChI=1S/C16H19Cl2NO/c1-12-11-15(19(9-7-17)10-8-18)13-5-3-4-6-14(13)16(12)20-2/h3-6,11H,7-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19Cl2N1O1
Molecular Weight 311.08
AlogP 4.44
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 12.47
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 17692-54-5
NORMAN SUSDAT
FDA SRS 02DQX562CR
PubChem 28694
ChemSpider 26688.0