Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q5L2XW7U9L
EPA CompTox DTXSID00234303

Structure

InChI Key HWNQMVWBWPURQG-UHFFFAOYSA-N
Smiles CCOC(=O)C(Cl)(Cl)C(=O)CCl
InChI
InChI=1S/C6H7Cl3O3/c1-2-12-5(11)6(8,9)4(10)3-7/h2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Cl3O3
Molecular Weight 231.95
AlogP 1.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85153-67-9
NORMAN SUSDAT
FDA SRS Q5L2XW7U9L
PubChem 3020452
ChemSpider 2287340.0