Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068565

Structure

InChI Key WNXBRCWBIGPREJ-UHFFFAOYSA-N
Smiles CC(C)=CCOCCc1ccccc1
InChI
InChI=1S/C13H18O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-8H,9-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 50638-95-4
NORMAN SUSDAT
PubChem 162597
ChemSpider 142754.0