4-OXORETINOIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CJN45G18UA
EPA CompTox DTXSID20865895

Structure

InChI Key GGCUJPCCTQNTJF-FRCNGJHJSA-N
Smiles CC(=CC=CC(C)=CC(O)=O)/C=C/C1=C(C)C(=O)CCC1(C)C
InChI
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26O3
Molecular Weight 314.19
AlogP 4.78
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 54.37
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 38030-57-8
NORMAN SUSDAT
FDA SRS CJN45G18UA
CONTENTS