Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KX7ZKC555Y
EPA CompTox DTXSID5067558

Structure

InChI Key LSJXFRHMMURWFI-UHFFFAOYSA-N
Smiles CCCCCOC(=O)c1c(O)c(Cl)cc(Cl)c1Cl
InChI
InChI=1S/C12H13Cl3O3/c1-2-3-4-5-18-12(17)9-10(15)7(13)6-8(14)11(9)16/h6,16H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13Cl3O3
Molecular Weight 309.99
AlogP 4.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 46.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 30431-53-9
NORMAN SUSDAT
FDA SRS KX7ZKC555Y
PubChem 94412
ChemSpider 85203.0