Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30885105

Structure

InChI Key FJHHBOWEISXQJX-UHFFFAOYSA-N
Smiles O=C(OC)C1(C)CCCC2(C)C3CCC(CC3CCC12)C(C)C
InChI
InChI=1/C21H36O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h14-18H,6-13H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H36O2
Molecular Weight 320.27
AlogP 5.45
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 19941-28-7
NORMAN SUSDAT
PubChem 89248