Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90937230

Structure

InChI Key AADCSFJSFODVPA-UHFFFAOYSA-N
Smiles O=C(OC)C(Cl)C12CC3CC(C1)CC(C3)(C2)C(Cl)C(=O)OC
InChI
InChI=1/C16H22Cl2O4/c1-21-13(19)11(17)15-4-9-3-10(5-15)7-16(6-9,8-15)12(18)14(20)22-2/h9-12H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22Cl2O4
Molecular Weight 348.09
AlogP 3.13
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 16668-48-7
NORMAN SUSDAT
PubChem 103030