5-HYDROXYIMIDACLOPRID

/static/temp/default.svg

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	MATMQDMQFSFQHB-UHFFFAOYSA-N
Smiles	OC1CN\C(=N/[N+](=O)[O-])\N1Cc2ccc(Cl)nc2
InChI	InChI=1S/C9H10ClN5O3/c10-7-2-1-6(3-11-7)5-14-8(16)4-12-9(14)13-15(17)18/h1-3,8,16H,4-5H2,(H,12,13)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H10ClN5O3
Molecular Weight	271.66
AlogP	2.62
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	106.57
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity	Reference
Ratio of imidacloprid efficacy to compound efficacy adult form of Periplaneta americana (American cockroach) assessed as concentration required for neuroblock in excised central nerve cord	Periplaneta americana	20.0
Lipophilicity, log P of the compound	None	8.0
Ratio of imidacloprid MLD to compound MLD for adult form of Periplaneta americana (American cockroach) assessed as paralysis compound injected into abdominal region measured after 24 hr	Periplaneta americana	10.0
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol injected into abdominal region measured after 1 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol injected into abdominal region measured after 32 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol stored at 4 degC for 10 days injected into abdominal region measured after 3 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol stored at 4 degC for 10 days injected into abdominal region measured after 2 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol stored at 4 degC for 10 days injected into abdominal region measured after 1 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol injected into abdominal region measured after 24 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol injected into abdominal region measured after 13 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol injected into abdominal region measured after 8 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol injected into abdominal region measured after 3 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis at 8.4 nmol injected into abdominal region measured after 2 hr	Periplaneta americana	None
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as concentration required for neuroblock in excised central nerve cord	Periplaneta americana	150.0 uM
Insecticidal activity against adult form of Periplaneta americana (American cockroach) assessed as paralysis compound injected into abdominal region measured after 24 hr	Periplaneta americana	11.0 nmol

Cross References

Resources	Reference
ChEMBL	CHEMBL2269515
PubChem	19417551
SureChEMBL	SCHEMBL8966106

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).