Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30886490

Structure

InChI Key PCTGLIYVNCBXCA-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=C(OC(C(=O)NC2=CC=C(Cl)C=C2Cl)C(=O)C(C)(C)C)C=C1
InChI
InChI=1/C21H21Cl2NO5/c1-21(2,3)18(25)17(19(26)24-16-10-7-13(22)11-15(16)23)29-14-8-5-12(6-9-14)20(27)28-4/h5-11,17H,1-4H3,(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21Cl2NO5
Molecular Weight 437.08
AlogP 5.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 85.19
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 62609-84-1
NORMAN SUSDAT
PubChem 112506