Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P84GL3G0O9
EPA CompTox DTXSID3060538

Structure

InChI Key JREJWHNDQOGSQT-UHFFFAOYSA-N
Smiles CCc1cc(CC)c(CC)c(CC)c1CC
InChI
InChI=1S/C16H26/c1-6-12-11-13(7-2)15(9-4)16(10-5)14(12)8-3/h11H,6-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26
Molecular Weight 218.2
AlogP 4.5
Number of Rotational Bond 5.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 605-01-6
NORMAN SUSDAT
FDA SRS P84GL3G0O9
PubChem 11794
ChemSpider 11301.0