Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90948280

Structure

InChI Key QHRQNLXYMFCGPB-UHFFFAOYSA-N
Smiles O=C(C=1C(=O)C(CC=C(C)C)C(O)(C(=O)CC=C(C)C)C1O)C(C)CC
InChI
InChI=1/C21H30O5/c1-7-14(6)18(23)17-19(24)15(10-8-12(2)3)21(26,20(17)25)16(22)11-9-13(4)5/h8-9,14-15,25-26H,7,10-11H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30O5
Molecular Weight 362.21
AlogP 3.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 91.67
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 25422-83-7
NORMAN SUSDAT
PubChem 117231