Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 32VRU6KY3C
EPA CompTox DTXSID40198990

Structure

InChI Key QPDXBKHZJRUURK-UHFFFAOYSA-N
Smiles CC(C)c1c(Cl)c(C)cc(O)c1
InChI
InChI=1S/C10H13ClO/c1-6(2)9-5-8(12)4-7(3)10(9)11/h4-6,12H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Cl1O1
Molecular Weight 184.07
AlogP 3.48
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 50992-44-4
NORMAN SUSDAT
FDA SRS 32VRU6KY3C
PubChem 3016583
ChemSpider 2284510.0