Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 99XZ264AEE
EPA CompTox DTXSID10202977

Structure

InChI Key FCWRUYPZZJPCCG-UHFFFAOYSA-N
Smiles COC(=O)Cc1c(Cl)cccc1Cl
InChI
InChI=1S/C9H8Cl2O2/c1-13-9(12)5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O2
Molecular Weight 217.99
AlogP 2.71
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 54551-83-6
NORMAN SUSDAT
FDA SRS 99XZ264AEE
PubChem 2734107
ChemSpider 2015863.0