Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30186982

Structure

InChI Key NXCXUUSRXIDGRA-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1c(C(=O)OCC)c(C)c(n1C)C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C20H22ClNO5/c1-5-26-16(23)11-15-17(20(25)27-6-2)12(3)18(22(15)4)19(24)13-7-9-14(21)10-8-13/h7-10H,5-6,11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22Cl1N1O5
Molecular Weight 391.12
AlogP 3.5
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 74.6
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 33369-27-6
NORMAN SUSDAT
PubChem 118461
ChemSpider 105880.0