Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20863457

Structure

InChI Key ONIHOIFWLALAQH-UHFFFAOYSA-N
Smiles CCCCC(CC)COC(=O)C1C(C(=O)OCC(CC)CCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChI
InChI=1S/C25H36Cl6O4/c1-5-9-11-15(7-3)13-34-21(32)17-18(22(33)35-14-16(8-4)12-10-6-2)24(29)20(27)19(26)23(17,28)25(24,30)31/h15-18H,5-14H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36Cl6O4
Molecular Weight 610.07
AlogP 8.58
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 52.6
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 4827-55-8
NORMAN SUSDAT
PubChem 95591
ChemSpider 86284.0