Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K8G025CX8W
EPA CompTox DTXSID1041633

Structure

InChI Key SFAILOOQFZNOAU-UHFFFAOYSA-N
Smiles [O-]C(=O)Cc1c(Cl)cccc1Cl
InChI
InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2O2
Molecular Weight 203.97
AlogP 2.62
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6575-24-2
NORMAN SUSDAT
FDA SRS K8G025CX8W
PubChem 81058
ChemSpider 73131.0