Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069433

Structure

InChI Key YCLNYBGZRIUBQT-UHFFFAOYSA-N
Smiles CC/C=C/CCc1ccc(C)o1
InChI
InChI=1S/C11H16O/c1-3-4-5-6-7-11-9-8-10(2)12-11/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 3.49
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 13.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 60858-07-3
NORMAN SUSDAT
PubChem 107599
ChemSpider 96794.0