Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SYH7LC5UGQ
EPA CompTox DTXSID8069517

Structure

InChI Key KHJPWDHXQSXQRM-UHFFFAOYSA-N
Smiles CC(C)Oc1cc(Cl)c(OC(C)C)cc1
InChI
InChI=1S/C12H17ClO2/c1-8(2)14-10-5-6-12(11(13)7-10)15-9(3)4/h5-9H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17Cl1O2
Molecular Weight 228.09
AlogP 3.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 61886-39-3
NORMAN SUSDAT
FDA SRS SYH7LC5UGQ
PubChem 112764
ChemSpider 101069.0