Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W8RD4N93R2
EPA CompTox DTXSID8022795

Structure

InChI Key QVFWZNCVPCJQOP-UHFFFAOYNA-N
Smiles CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3/t5-,6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15Cl3O3
Molecular Weight 264.01
AlogP 2.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 49.69
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3563-58-4
NORMAN SUSDAT
FDA SRS W8RD4N93R2
ChemSpider 18027.0