Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U63ZF3V3K2
EPA CompTox DTXSID80201977

Structure

InChI Key CQDLYCCFORGHSV-UHFFFAOYSA-N
Smiles CC(C)(C)c1cc2c(cc1O)C(C)(C)CC12CCCCC1
InChI
InChI=1S/C20H30O/c1-18(2,3)16-11-15-14(12-17(16)21)19(4,5)13-20(15)9-7-6-8-10-20/h11-12,21H,6-10,13H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O1
Molecular Weight 286.23
AlogP 5.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 53718-34-6
NORMAN SUSDAT
FDA SRS U63ZF3V3K2
PubChem 104573
ChemSpider 71253.0