Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60355386

Structure

InChI Key MLLIIHAKTPXMFF-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C15H13ClO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13Cl1O3
Molecular Weight 276.06
AlogP 3.59
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 116412-83-0
NORMAN SUSDAT
PubChem 798751
ChemSpider 698628.0