DEHYDROACETIC ACID

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Synonyms
Molecule Category Free-form
UNII 2KAG279R6R
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key PGRHXDWITVMQBC-UHFFFAOYSA-N
Smiles CC(=O)C1C(=O)OC(=CC1=O)C
InChI
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O4
Molecular Weight 168.15
AlogP -0.01
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 60.44
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 12.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cucumis sativus
- - - - 36.7-87.6
Ipomoea grandifolia
- - - - 7.6-40.7
Sorghum bicolor
- - - - 34.6-82.7
Urochloa decumbens
- - - - -67.7-41

Cross References

Resources Reference
ChEMBL CHEMBL284127
FDA SRS 2KAG279R6R
PubChem 122903
SureChEMBL SCHEMBL17787
CONTENTS