Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID501001717

Structure

InChI Key BISWHYILBVQCRA-UHFFFAOYSA-N
Smiles O=CC=1C=CC=C(OC=2C=C(Cl)C=C(Cl)C2)C1
InChI
InChI=1/C13H8Cl2O2/c14-10-5-11(15)7-13(6-10)17-12-3-1-2-9(4-12)8-16/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl2O2
Molecular Weight 265.99
AlogP 4.6
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 81028-92-4
NORMAN SUSDAT
PubChem 688050