Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KE8ECJ9WDX
EPA CompTox DTXSID2062452

Structure

InChI Key CYNFEPKQDJHIMV-UHFFFAOYSA-N
Smiles CC(=O)c1c(Cl)ccc(Cl)c1
InChI
InChI=1S/C8H6Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2O1
Molecular Weight 187.98
AlogP 3.2
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2476-37-1
NORMAN SUSDAT
FDA SRS KE8ECJ9WDX
PubChem 75587
ChemSpider 68111.0