Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60988431

Structure

InChI Key DLEMRFDETAPXPQ-UHFFFAOYSA-N
Smiles O(C)C1CC2CC1C3C2C=CC3(C)C
InChI
InChI=1/C13H20O/c1-13(2)5-4-9-8-6-10(12(9)13)11(7-8)14-3/h4-5,8-12H,6-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O
Molecular Weight 192.15
AlogP 2.87
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68738-98-7
NORMAN SUSDAT
PubChem 21150993