Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B4QV76Z86Q
EPA CompTox DTXSID50171279

Structure

InChI Key KOSORCNALVBYBP-UHFFFAOYSA-N
Smiles C#CCCCc1ccccc1
InChI
InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,3,5,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12
Molecular Weight 144.09
AlogP 2.64
Number of Rotational Bond 3.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1823-14-9
NORMAN SUSDAT
FDA SRS B4QV76Z86Q
PubChem 74573
ChemSpider 67151.0