Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8052229

Structure

InChI Key VSIXJPFQJMODCS-UHFFFAOYNA-N
Smiles CC(O)C(C)Cc1ccccc1
InChI
InChI=1S/C11H16O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 2.25
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 56836-93-2
NORMAN SUSDAT
ChemSpider 83549.0