Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B52EJ32AB5
EPA CompTox DTXSID8059689

Structure

InChI Key SOGXBRHOWDEKQB-UHFFFAOYSA-N
Smiles ClCC(=O)OCc1ccccc1
InChI
InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O2
Molecular Weight 184.03
AlogP 1.97
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 140-18-1
NORMAN SUSDAT
FDA SRS B52EJ32AB5
PubChem 8786
ChemSpider 8456.0