Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W4GQ4U7DMA
EPA CompTox DTXSID80200687

Structure

InChI Key GZKDUBJVOZXJOU-UHFFFAOYSA-N
Smiles CCCCOC(=O)COc1ccc(Cl)cc1
InChI
InChI=1S/C12H15ClO3/c1-2-3-8-15-12(14)9-16-11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1O3
Molecular Weight 242.07
AlogP 3.06
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 52716-17-3
NORMAN SUSDAT
FDA SRS W4GQ4U7DMA
PubChem 104295
ChemSpider 94155.0