Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20193382

Structure

InChI Key QOOFWHJIVSELIO-VIFPVBQESA-N
Smiles CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C
InChI
InChI=1S/C12H15ClO3/c1-4-15-12(14)9(3)16-11-6-5-10(13)7-8(11)2/h5-7,9H,4H2,1-3H3/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1O3
Molecular Weight 242.07
AlogP 2.98
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 40390-11-2
NORMAN SUSDAT
PubChem 3084780
ChemSpider 21230235.0