Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30865326

Structure

InChI Key QFRXRJATKANZGZ-UHFFFAOYSA-N
Smiles C=CCOC1CC2CC1C1C=CCC21
InChI
InChI=1S/C13H18O/c1-2-6-14-13-8-9-7-12(13)11-5-3-4-10(9)11/h2-3,5,9-13H,1,4,6-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 2.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 26912-64-1
NORMAN SUSDAT
PubChem 102779
ChemSpider 92839.0