Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IOL9MRR16B
EPA CompTox DTXSID80147149

Structure

InChI Key JJVJYPSXZCEIEQ-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C14H11ClO2/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl1O2
Molecular Weight 246.04
AlogP 3.58
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 10547-60-1
NORMAN SUSDAT
FDA SRS IOL9MRR16B
PubChem 82719
ChemSpider 74649.0