2,3,5-TRIMETHYL-1,4-BENZOQUINONE

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Search structure


Synonyms	2,3,5-Trimethyl-[1,4]Benzoquinone
UNII	O26GU14U9E
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	QIXDHVDGPXBRRD-UHFFFAOYSA-N
Smiles	CC1=CC(=O)C(=C(C)C1=O)C
InChI	InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H10O2
Molecular Weight	150.17
AlogP	2.03
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	34.14
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure	Coptotermes formosanus	36.7 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure	Coptotermes formosanus	18.3 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 3 days post compound exposure	Coptotermes formosanus	0.0 %
Antifeedant activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 54.4 +/- 20.7 mg)	Coptotermes formosanus	55.4 mg

Cross References

Resources	Reference
ChEMBL	CHEMBL423039
FDA SRS	O26GU14U9E
PubChem	70291
SureChEMBL	SCHEMBL22805

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).