Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50182562

Structure

InChI Key SBSYFELXUYBRND-UHFFFAOYSA-N
Smiles ClC(=O)CCOc1ccccc1
InChI
InChI=1S/C9H9ClO2/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O2
Molecular Weight 184.03
AlogP 2.22
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 28317-96-6
NORMAN SUSDAT
PubChem 119923
ChemSpider 107071.0