Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D6FF9OY109
EPA CompTox DTXSID30174465

Structure

InChI Key XNXIYYFOYIUJIW-UHFFFAOYSA-N
Smiles CC(C)CCc1ccccc1
InChI
InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16
Molecular Weight 148.13
AlogP 3.28
Number of Rotational Bond 3.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2049-94-7
NORMAN SUSDAT
FDA SRS D6FF9OY109
PubChem 16294
ChemSpider 15460.0