Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H6U2F2339F
EPA CompTox DTXSID60188611

Structure

InChI Key VCRWILYAWSRHBN-UHFFFAOYSA-N
Smiles COC(=O)c1c(Cl)cc(Cl)cc1
InChI
InChI=1S/C8H6Cl2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2O2
Molecular Weight 203.97
AlogP 2.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 35112-28-8
NORMAN SUSDAT
FDA SRS H6U2F2339F
PubChem 37055
ChemSpider 34002.0