Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10965878

Structure

InChI Key HVUJPGRBJNSQCB-UHFFFAOYSA-N
Smiles O=C(OC(C)C)C(OC1=CC(Cl)=C(Cl)C=C1Cl)C
InChI
InChI=1/C12H13Cl3O3/c1-6(2)17-12(16)7(3)18-11-5-9(14)8(13)4-10(11)15/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13Cl3O3
Molecular Weight 309.99
AlogP 4.37
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 51550-58-4
NORMAN SUSDAT
PubChem 103491