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

Structure

InChI Key XBUCLYWPIIEAFS-UHFFFAOYSA-N
Smiles CCCc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21
InChI
InChI=1S/C15H11Cl3O/c1-2-3-8-4-9(16)5-11-14-12(18)6-10(17)7-13(14)19-15(8)11/h4-7H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11Cl3O1
Molecular Weight 311.99
AlogP 6.5
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 13.14
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 125652-14-4
NORMAN SUSDAT
PubChem 483588
ChemSpider 424100.0