Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40167565

Structure

InChI Key XLWQUESMILVIPR-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C9H9ClO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O2
Molecular Weight 184.03
AlogP 2.46
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16331-46-7
NORMAN SUSDAT
PubChem 140059
ChemSpider 123514.0