Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BAZ7VD16EK
EPA CompTox DTXSID20169502

Structure

InChI Key WMKNGSJJEMFQOT-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(Cl)c(O)c(Cl)c1
InChI
InChI=1S/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O3
Molecular Weight 233.99
AlogP 2.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 17302-82-8
NORMAN SUSDAT
FDA SRS BAZ7VD16EK
PubChem 28460
ChemSpider 26478.0