Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 67GL43KSFC
EPA CompTox DTXSID1052371

Structure

InChI Key FETSKTIMHFKZNF-AATRIKPKSA-N
Smiles CC1CC(=CC(C)C1C=CC(C)=O)C
InChI
InChI=1S/C13H20O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h5-7,10-11,13H,8H2,1-4H3/b6-5+

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 67801-38-1
NORMAN SUSDAT
FDA SRS 67GL43KSFC
PubChem 6285057
ChemSpider 4872542.0