Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A4M5U01MCY
EPA CompTox DTXSID40148713

Structure

InChI Key QQFSIGWYINAJOB-UHFFFAOYSA-N
Smiles C1CCC(CC1)c1ccc(cc1)C1CCCCC1
InChI
InChI=1S/C18H26/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h11-16H,1-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26
Molecular Weight 242.2
AlogP 5.78
Number of Rotational Bond 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 1087-02-1
NORMAN SUSDAT
FDA SRS A4M5U01MCY
PubChem 70664
ChemSpider 63830.0