Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80539065

Structure

InChI Key FPYWWHOBBPHPFR-UHFFFAOYSA-N
Smiles COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)OC(C)(C)C)c2c1
InChI
InChI=1S/C25H26ClNO6/c1-15-19(13-22(28)32-14-23(29)33-25(2,3)4)20-12-18(31-5)10-11-21(20)27(15)24(30)16-6-8-17(26)9-7-16/h6-12H,13-14H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26Cl1N1O6
Molecular Weight 471.14
AlogP 4.73
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 83.83
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 75302-98-6
NORMAN SUSDAT
PubChem 13388202
ChemSpider 11025878.0