DEHYDROACETIC ACID


Synonyms	Dehydroacetic Acid E265
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	60.44
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Stimulation of aerial parts development in Urochloa decumbens pregerminated seeds at 5x10'-4 mol/l at 28 degC after 24 to 48 hr by sand based radicle elongation assay	Urochloa decumbens	41.0 %
Stimulation of root biomass development in Urochloa decumbens pregerminated seeds at 5x10'-4 mol/l at 28 degC after 24 to 48 hr by sand based radicle elongation assay	Urochloa decumbens	68.0 %
Phytotoxicity against Urochloa decumbens pregerminated seeds assessed as inhibition of aerial parts development at 5x10'-4 mol/l at 28 degC after 24 to 48 hr by sand based radicle elongation assay	Urochloa decumbens	8.0 %
Phytotoxicity against Urochloa decumbens pregerminated seeds assessed as inhibition of root biomass development at 5x10'-4 mol/l at 28 degC after 24 to 48 hr by sand based radicle elongation assay	Urochloa decumbens	41.0 %
Phytotoxicity against Urochloa decumbens seeds assessed as inhibition of aerial parts development at 5x10'-5 mol/kg measured at 21 days after seed sowing by green house trials	Urochloa decumbens	-41.2 %
Phytotoxicity against Urochloa decumbens seeds assessed as inhibition of root biomass development at 5x10'-5 mol/kg measured at 21 days after seed sowing by green house trials	Urochloa decumbens	-67.7 %
Phytotoxicity against Ipomoea grandifolia seeds assessed as inhibition of aerial parts development at 5x10'-5 mol/kg measured at 21 days after seed sowing by green house trials	Ipomoea grandifolia	7.6 %
Phytotoxicity against Ipomoea grandifolia seeds assessed as inhibition of root biomass development at 5x10'-5 mol/kg measured at 21 days after seed sowing by green house trials	Ipomoea grandifolia	40.7 %
Phytotoxic activity against Cucumis sativus (cucumber)seeds assessed as inhibition of radicle growth at 10'-3 mol/l at 25 degC after 72 hr by filter-paper based radicle elongation assay	Cucumis sativus	87.6 %
Phytotoxic activity against Cucumis sativus (cucumber)seeds assessed as inhibition of radicle growth at 10'-4 mol/l at 25 degC after 72 hr by filter-paper based radicle elongation assay	Cucumis sativus	36.7 %
Phytotoxic activity against Sorghum bicolor seeds assessed as inhibition of radicle growth at 10'-3 mol/l at 25 degC after 72 hr by filter-paper based radicle elongation assay	Sorghum bicolor	82.7 %
Phytotoxic activity against Sorghum bicolor seeds assessed as inhibition of radicle growth at 10'-4 mol/l at 25 degC after 72 hr by filter-paper based radicle elongation assay	Sorghum bicolor	34.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL284127
PubChem	122903
SureChEMBL	SCHEMBL17787

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).