Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90178424

Structure

InChI Key UYWDZENSLVNYKE-UHFFFAOYSA-N
Smiles CC(C)c1cc2c(c(C(C)C)c1O)C(C)(C)CC2
InChI
InChI=1S/C17H26O/c1-10(2)13-9-12-7-8-17(5,6)15(12)14(11(3)4)16(13)18/h9-11,18H,7-8H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26O1
Molecular Weight 246.2
AlogP 4.86
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 23757-24-6
NORMAN SUSDAT
PubChem 90248
ChemSpider 81474.0