Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8VQU2D372E
EPA CompTox DTXSID90191971

Structure

InChI Key XVDLXILLBPXUPJ-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(cc1)C(=O)C1CC1
InChI
InChI=1S/C14H18O/c1-14(2,3)12-8-6-11(7-9-12)13(15)10-4-5-10/h6-10H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O1
Molecular Weight 202.14
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 38675-79-5
NORMAN SUSDAT
FDA SRS 8VQU2D372E
PubChem 98737
ChemSpider 89177.0