Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9071555

Structure

InChI Key BKKSNSNLVYSDPD-UHFFFAOYSA-N
Smiles CC(C)c1ccc(C=O)c(c1)C(C)C
InChI
InChI=1S/C13H18O/c1-9(2)11-5-6-12(8-14)13(7-11)10(3)4/h5-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.75
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68459-95-0
NORMAN SUSDAT
PubChem 110333
ChemSpider 99066.0