Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0032605

Structure

InChI Key BACHBFVBHLGWSL-UHFFFAOYSA-N
Smiles COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChI
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14Cl2O4
Molecular Weight 340.03
AlogP 4.73
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 51338-27-3
NORMAN SUSDAT
PubChem 39985
ChemSpider 36557.0