Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067680

Structure

InChI Key QDPCSMUJYFCULY-UHFFFAOYSA-N
Smiles CC(=O)C1=C2CC3(C)CCC2(CC3)C(C)(C)CC1
InChI
InChI=1S/C17H26O/c1-12(18)13-5-6-15(2,3)17-9-7-16(4,8-10-17)11-14(13)17/h5-11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26O1
Molecular Weight 246.2
AlogP 4.66
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 32388-56-0
NORMAN SUSDAT
PubChem 122549
ChemSpider 109264.0