Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ULS8QVB0DO
EPA CompTox DTXSID5063784

Structure

InChI Key KLJOZKBZXLRMLU-UHFFFAOYSA-N
Smiles CCCCOCCc1ccccc1
InChI
InChI=1S/C12H18O/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
Molecular Weight 178.14
AlogP 3.05
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 5331-14-6
NORMAN SUSDAT
FDA SRS ULS8QVB0DO
PubChem 79240
ChemSpider 71565.0