Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F6MPD4B6F9
EPA CompTox DTXSID4074487

Structure

InChI Key DFJCCNZMGVNBKQ-UHFFFAOYSA-N
Smiles ClCCOc1ccc(Cl)cc1
InChI
InChI=1S/C8H8Cl2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2O1
Molecular Weight 190.0
AlogP 2.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13001-28-0
NORMAN SUSDAT
FDA SRS F6MPD4B6F9
PubChem 83034
ChemSpider 74910.0