Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RUD5Y4SV0S
EPA CompTox DTXSID2046626

Structure

InChI Key CMRJPMODSSEAPL-FYQPLNBISA-N
Smiles CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
InChI
InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24O3
Molecular Weight 312.17
AlogP 3.9
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 43.37
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 10161-34-9
NORMAN SUSDAT
FDA SRS RUD5Y4SV0S
PubChem 540766
ChemSpider 470910.0