Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10946980

Structure

InChI Key LOONUJJGHHFUCE-UHFFFAOYSA-N
Smiles O=C(C=1C(=O)C(CC=C(C)C)C(O)(C1O)C(O)CC=C(C)C)CC(C)C
InChI
InChI=1/C21H32O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,17,23,25-26H,9-11H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32O5
Molecular Weight 364.22
AlogP 3.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 94.83
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 24149-26-6
NORMAN SUSDAT
PubChem 91129