Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80886900

Structure

InChI Key LAGYWBZWJKHOOJ-NTMALXAHSA-N
Smiles O=CC(=CC1C(=CCCC1(C)C)C)C
InChI
InChI=1/C13H20O/c1-10(9-14)8-12-11(2)6-5-7-13(12,3)4/h6,8-9,12H,5,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O
Molecular Weight 192.15
AlogP 3.51
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 67801-14-3
NORMAN SUSDAT
PubChem 106809