Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60991884

Structure

InChI Key MOICKJLUGDYOJQ-UHFFFAOYSA-N
Smiles O=C(C1=CC=C(Cl)C=C1)CCCC2=CC=C(Cl)C=C2
InChI
InChI=1/C16H14Cl2O/c17-14-8-4-12(5-9-14)2-1-3-16(19)13-6-10-15(18)11-7-13/h4-11H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14Cl2O
Molecular Weight 292.04
AlogP 5.2
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 71463-54-2
NORMAN SUSDAT
PubChem 3018143