Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KKX9XE8BY2
EPA CompTox DTXSID10186985

Structure

InChI Key AGKFMUXEONTGAH-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1cc(C)c(n1C)C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C17H18ClNO3/c1-4-22-15(20)10-14-9-11(2)16(19(14)3)17(21)12-5-7-13(18)8-6-12/h5-9H,4,10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18Cl1N1O3
Molecular Weight 319.1
AlogP 3.32
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 48.3
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 33369-30-1
NORMAN SUSDAT
FDA SRS KKX9XE8BY2
PubChem 118463
ChemSpider 105882.0