Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70867344

Structure

InChI Key DGFJDZRKSVHFAM-UHFFFAOYSA-N
Smiles CC1C=C(C)CC(C=CC(C)=O)C1C
InChI
InChI=1S/C13H20O/c1-9-7-10(2)12(4)13(8-9)6-5-11(3)14/h5-7,10,12-13H,8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O1
Molecular Weight 192.15
AlogP 3.37
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67801-39-2
NORMAN SUSDAT
PubChem 5355456
ChemSpider 4511435.0