Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3052220

Structure

InChI Key BHQBQWOZHYUVTL-UHFFFAOYSA-N
Smiles CC(C)CCOCCc1ccccc1
InChI
InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O1
Molecular Weight 192.15
AlogP 3.29
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 56011-02-0
NORMAN SUSDAT
PubChem 91978
ChemSpider 83048.0