Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JE48T446WC
EPA CompTox DTXSID9064631

Structure

InChI Key RWBYCMPOFNRISR-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C9H9ClO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O2
Molecular Weight 184.03
AlogP 2.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7335-27-5
NORMAN SUSDAT
FDA SRS JE48T446WC
PubChem 81785
ChemSpider 73798.0