TERT-BUTYL FORMATE

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Search structure


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	RUPAXCPQAAOIPB-UHFFFAOYSA-N
Smiles	CC(C)(C)OC=O
InChI	InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H10O2
Molecular Weight	102.13
AlogP	0.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	7.0

Assay Description	Organism	Bioactivity	Reference
Disruption of mitochondria in insecticide-susceptible Drosophila melanogaster Hikone-R assessed as increase in cytochrome c release from mitochondria to cytosol at 1 mM by western blot analysis	Drosophila melanogaster	None
Disruption of mitochondria in insecticide-susceptible Drosophila melanogaster Canton-S assessed as increase in cytochrome c release from mitochondria to cytosol at 1 mM by western blot analysis	Drosophila melanogaster	None
Inhibition of cytochrome c oxidase in insecticide-resistance Drosophila melanogaster Hikone-R mitochondria at 100 mM using reduced cytochrome c as substrate by microplate spectrophotometer analysis	Drosophila melanogaster	8.0 %
Inhibition of cytochrome c oxidase in insecticide-susceptible Drosophila melanogaster Canton-S mitochondria at 100 mM using reduced cytochrome c as substrate by microplate spectrophotometer analysis	Drosophila melanogaster	8.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1236200
PDB	TBF
PubChem	61207
SureChEMBL	SCHEMBL1671
ZINC	ZINC04521135

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).