Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N8QH5D26SK
EPA CompTox DTXSID30177138

Structure

InChI Key CVNBWDMYHUGFDG-UHFFFAOYSA-N
Smiles Cc1ccccc1C1=CCCCC1
InChI
InChI=1S/C13H16/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h5-8,10H,2-4,9H2,1H3

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 22618-51-5
NORMAN SUSDAT
FDA SRS N8QH5D26SK
PubChem 89775
ChemSpider 81032.0