Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80209675

Structure

InChI Key UUJXQBDCMBHRJU-UHFFFAOYSA-N
Smiles Cc1cc(C)c(cc1O)C1CCCC1
InChI
InChI=1S/C13H18O/c1-9-7-10(2)13(14)8-12(9)11-5-3-4-6-11/h7-8,11,14H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.67
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 60834-69-7
NORMAN SUSDAT
PubChem 6454042
ChemSpider 4956382.0