Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60154831

Structure

InChI Key NEMXOMXYPDWFFE-UHFFFAOYSA-N
Smiles CC(C)(C)c1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21
InChI
InChI=1S/C16H13Cl3O/c1-16(2,3)11-5-8(17)4-10-14-12(19)6-9(18)7-13(14)20-15(10)11/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13Cl3O1
Molecular Weight 326.0
AlogP 6.84
Hydrogen Bond Acceptor 1.0
Polar Surface Area 13.14
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 125652-12-2
NORMAN SUSDAT
PubChem 130490
ChemSpider 115438.0