Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60195406

Structure

InChI Key PXFOBPPTJQWHRN-UHFFFAOYSA-N
Smiles ClCc1ccc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C14H11ClO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl1O1
Molecular Weight 230.05
AlogP 3.66
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 42728-62-1
NORMAN SUSDAT
PubChem 3016376
ChemSpider 2284328.0