Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R2CZE36L2E
EPA CompTox DTXSID70192608

Structure

InChI Key AYFJBHFMQODYBC-UHFFFAOYSA-N
Smiles ClCCC(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O1
Molecular Weight 202.0
AlogP 3.15
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3946-29-0
NORMAN SUSDAT
FDA SRS R2CZE36L2E
PubChem 77550
ChemSpider 69957.0