1-CYANOALLYL ACETATE


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	MEHLEOUIWVWVBF-UHFFFAOYSA-N
Smiles	CC(=O)OC(C=C)C#N
InChI	InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H7NO2
Molecular Weight	125.13
AlogP	0.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	50.09
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Musca domestica (house fly) after 24 hr	Musca domestica	2080.0 nM
Insecticidal activity against Rhyzopertha dominica after 24 hr	Rhyzopertha dominica	2960.0 nM
Drug level in Rhyzopertha dominica assessed as cyanide ion level per gram of insect at L99 treated as fumigation after 24 hr by spectrophotometric method	Rhyzopertha dominica	33.0 ppm
Drug level in Musca domestica (house fly) assessed as cyanide ion level per gram of insect at L99 treated as fumigation after 24 hr by spectrophotometric method	Musca domestica	39.0 ppm
Drug level in Rhyzopertha dominica assessed as cyanide ion level per gram of insect at L99 treated topically after 24 hr by spectrophotometric method	Rhyzopertha dominica	None
Drug level in Musca domestica (house fly) assessed as cyanide ion level per gram of insect at L99 treated topically after 24 hr by spectrophotometric method	Musca domestica	54.0 ppm
Drug level in Musca domestica (house fly) at 1000 ug after 24 hr by spectrophotometric method	Musca domestica	53.0 %
Insecticidal activity against Rhyzopertha dominica after 24 hr	Rhyzopertha dominica	0.37 ug.mL-1
Insecticidal activity against Musca domestica (house fly) after 24 hr	Musca domestica	0.26 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2271401
PubChem	85891
SureChEMBL	SCHEMBL347682

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).