Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RHX5NF3D2U
EPA CompTox DTXSID00184511

Structure

InChI Key RAYZALBEMJMGEA-UHFFFAOYSA-N
Smiles C1CCC(CC1)c1cccc2c1cccc2
InChI
InChI=1S/C16H18/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h4-6,9-13H,1-3,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18
Molecular Weight 210.14
AlogP 4.89
Number of Rotational Bond 1.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 3042-69-1
NORMAN SUSDAT
FDA SRS RHX5NF3D2U
PubChem 76440
ChemSpider 68912.0