Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5052387

Structure

InChI Key MEAGMJILPLJCFQ-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)OC1CC2CC1C3CC=CC23
InChI
InChI=1S/C15H22O2/c1-15(2,3)14(16)17-13-8-9-7-12(13)11-6-4-5-10(9)11/h4-5,9-13H,6-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O2
Molecular Weight 234.16
AlogP 3.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68039-44-1
NORMAN SUSDAT
PubChem 107071
ChemSpider 96347.0