TRIETHYLENE GLYCOL DIBUTANOATE

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Search structure


Molecule Category	Free-form
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	AJMJPGWUPHIMKQ-UHFFFAOYSA-N
Smiles	CCCC(=O)OCCOCCOCCOC(=O)CCC
InChI	InChI=1S/C14H26O6/c1-3-5-13(15)19-11-9-17-7-8-18-10-12-20-14(16)6-4-2/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H26O6
Molecular Weight	290.35
AlogP	1.85
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	15.0
Polar Surface Area	71.06
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity	Reference
Antifeedant activity against third-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as efficiency index of ingested food at 5.38 mg/ml after 3 days (Rvb = 52%)	Helicoverpa armigera	32.7 %
Antifeedant activity against third-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as relative growth rate at 5.38 mg/ml after 3 days (Rvb = 0.97 +/- 0.13 mg/mg/day)	Helicoverpa armigera	0.54 mg/mg/day
Antifeedant activity against third-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as relative consumption rate at 5.38 mg/ml after 3 days (Rvb = 1.88 +/- 0.14 mg/mg/day)	Helicoverpa armigera	1.67 mg/mg/day
Antifeedant activity against third-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as efficiency index of ingested food at 4.38 mg/ml after 3 days (Rvb = 64.5%)	Spodoptera litura	61.0 %
Antifeedant activity against third-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as relative growth rate at 4.38 mg/ml after 3 days (Rvb = 1.37 +/- 0.12 mg/mg/day)	Spodoptera litura	0.77 mg/mg/day
Antifeedant activity against third-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as relative consumption rate at 4.38 mg/ml after 3 days (Rvb = 2.13 +/- 0.18 mg/mg/day)	Spodoptera litura	2.06 mg/mg/day
Insecticidal activity against second-instar larval stage of Spodoptera litura assessed as increase in mortality applied as spray at 1 to 10 mg/ml after 72 hr	Spodoptera litura	None
Insecticidal activity against second-instar larval stage of Helicoverpa armigera assessed as increase in mortality applied as spray at 1 to 10 mg/ml after 72 hr	Helicoverpa armigera	None
Insecticidal activity against second-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as mortality after 7 days	Helicoverpa armigera	2000.0 ug.mL-1
Insecticidal activity against second-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as mortality after 7 days	Spodoptera litura	2000.0 ug.mL-1
Insecticidal activity against second-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as growth inhibition after 7 days	Helicoverpa armigera	None		Insecticidal activity against second-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as growth inhibition after 7 days	Helicoverpa armigera	2120.0 ug.mL-1
Insecticidal activity against second-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as growth inhibition after 7 days	Spodoptera litura	None		Insecticidal activity against second-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as growth inhibition after 7 days	Spodoptera litura	1640.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2268569
PubChem	224762
SureChEMBL	SCHEMBL4305344

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).