Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40948114

Structure

InChI Key KKXFYHZSOIALRM-UHFFFAOYSA-N
Smiles O=C(C=1C(=O)C(CC=C(C)C)C(O)(C(=O)CC=C(C)C)C1O)C(C)C
InChI
InChI=1/C20H28O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,13-14,24-25H,9-10H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28O5
Molecular Weight 348.19
AlogP 3.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 91.67
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 25269-20-9
NORMAN SUSDAT
PubChem 91370