Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T5T2GNY756
EPA CompTox DTXSID10173072

Structure

InChI Key FELACZRZMOTSPB-UHFFFAOYSA-N
Smiles OC1(Cc2ccccc2)CCCCC1
InChI
InChI=1S/C13H18O/c14-13(9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 2.92
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1944-01-0
NORMAN SUSDAT
FDA SRS T5T2GNY756
PubChem 74753
ChemSpider 67325.0