Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MWP3GPD2VP
EPA CompTox DTXSID40172876

Structure

InChI Key LVNNFHCEDQSWSC-UHFFFAOYSA-N
Smiles CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChI
InChI=1S/C10H9Cl3O3/c1-2-15-10(14)5-16-9-4-7(12)6(11)3-8(9)13/h3-4H,2,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9Cl3O3
Molecular Weight 281.96
AlogP 3.59
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1928-39-8
NORMAN SUSDAT
FDA SRS MWP3GPD2VP
PubChem 15995
ChemSpider 15196.0