Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80909087

Structure

InChI Key KPHBYKLGXIRBSS-UHFFFAOYSA-N
Smiles O=C(OCC)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C
InChI
InChI=1/C11H11Cl3O3/c1-3-16-11(15)6(2)17-10-5-8(13)7(12)4-9(10)14/h4-6H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11Cl3O3
Molecular Weight 295.98
AlogP 3.98
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 10463-02-2
NORMAN SUSDAT
PubChem 112043