HEPTAMETHYLENE 1,7-BIS-IMADACLOPRID

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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 ...

Structure

InChI Key RDIPHPQKELWTIH-LQAAPGBJSA-N
Smiles [O-][N+](=O)\N=C/1\N(CCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C25H32Cl2N10O4/c26-22-8-6-20(16-28-22)18-34-14-12-32(24(34)30-36(38)39)10-4-2-1-3-5-11-33-13-15-35(25(33)31-37(40)41)19-21-7-9-23(27)29-17-21/h6-9,16-17H,1-5,10-15,18-19H2/b30-24-,31-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32Cl2N10O4
Molecular Weight 607.49
AlogP 8.17
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 14.0
Polar Surface Area 155.09
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Myzus persicae (green peach aphid) in cabbage plant assessed as mortality at 100 mg/L insects released after 14 days of compound treatment measured after 72 hr of insect release (Rvb = 0%) Myzus persicae 100.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in cabbage plant assessed as mortality at 100 mg/L insects released after 7 days of compound treatment measured after 72 hr of insect release (Rvb = 10 +/- 3%) Myzus persicae 100.0 %
Insecticidal activity against Myzus persicae (green peach aphid) in cabbage plant assessed as mortality at 100 mg/L insects released after 3 days of compound treatment measured after 72 hr of insect release (Rvb = 14 +/- 4%) Myzus persicae 100.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 14 days of compound treatment measured after 72 hr of insect release (Rvb = 0%) Nephotettix cincticeps 100.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 14 days of compound treatment measured after 48 hr of insect release Nephotettix cincticeps 100.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 3 days of compound treatment measured after 24 hr of insect release Nephotettix cincticeps 13.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 3 days of compound treatment measured after 48 hr of insect release Nephotettix cincticeps 40.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 3 days of compound treatment measured after 72 hr of insect release (Rvb = 0%) Nephotettix cincticeps 100.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 7 days of compound treatment measured after 24 hr of insect release Nephotettix cincticeps 83.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 7 days of compound treatment measured after 48 hr of insect release Nephotettix cincticeps 100.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 7 days of compound treatment measured after 72 hr of insect release (Rvb = 0%) Nephotettix cincticeps 100.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in rice plant assessed as mortality at 100 mg/L insects released after 14 days of compound treatment measured after 24 hr of insect release Nephotettix cincticeps 100.0 %
Insecticidal activity against Periplaneta americana (American cockroach) central nerve cord Periplaneta americana 2.8 nmol
Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR relative to N,N'-(3,3'-(hexane-1,6-diyl)bis(1-((6-chloropyridin-3-yl)methyl)imidazolidin-3-yl-2-ylidene))dinitramide Musca domestica None
Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR Musca domestica None
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug piperonyl butoxide oxidative metabolism inhibitor and 50 ug propargyl propyl benzenephosphonate inhibitor of hydrolytic measured per insect relative to compound alone Periplaneta americana 13.0
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug propargyl propyl benzenephosphonate inhibitor of hydrolytic metabolism of tetramethrin pyrethroid measured per insect relative to compound alone Periplaneta americana None
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug piperonyl butoxide oxidative metabolism inhibitor measured per insect relative to compound alone Periplaneta americana None
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug piperonyl butoxide oxidative metabolism inhibitor and 50 ug propargyl propyl benzenephosphonate inhibitor of hydrolytic measured per insect Periplaneta americana 0.22 nmol
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug propargyl propyl benzenephosphonate inhibitor of hydrolytic metabolism of tetramethrin pyrethroid measured per insect Periplaneta americana None
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr in presence of 50 ug piperonyl butoxide oxidative metabolism inhibitor measured per insect Periplaneta americana None
Insecticidal activity against Periplaneta americana (American cockroach) assessed as killing compound injected into abdomen of cockroach after 24 hr measured per insect Periplaneta americana 2.8 nmol

Cross References

Resources Reference
ChEMBL CHEMBL2252131
PubChem 20770751
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