Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50171259

Structure

InChI Key PMIAMRAWHYEPNH-UHFFFAOYSA-N
Smiles COc1ccc(CCCl)cc1
InChI
InChI=1S/C9H11ClO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl1O1
Molecular Weight 170.05
AlogP 2.48
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18217-00-0
NORMAN SUSDAT
PubChem 87513
ChemSpider 78945.0