Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9052426

Structure

InChI Key TUCJTYGBRWODLS-UHFFFAOYSA-N
Smiles CC1CC(CCC1=O)CC2C3CCC(C3)C2(C)C
InChI
InChI=1S/C17H28O/c1-11-8-12(4-7-16(11)18)9-15-13-5-6-14(10-13)17(15,2)3/h11-15H,4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H28O1
Molecular Weight 248.21
AlogP 4.45
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 68901-22-4
NORMAN SUSDAT
PubChem 111416
ChemSpider 99970.0