Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y2O6GB00O9
EPA CompTox DTXSID70177137

Structure

InChI Key WDIJGRJAKSMZRV-UHFFFAOYSA-N
Smiles Cc1cccc(c1)C1=CCCCC1
InChI
InChI=1S/C13H16/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h5-7,9-10H,2-4,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16
Molecular Weight 172.13
AlogP 3.95
Number of Rotational Bond 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 22618-50-4
NORMAN SUSDAT
FDA SRS Y2O6GB00O9
PubChem 89774
ChemSpider 81031.0