Preferred name
Clothianidin
Synonyms
CLOTHIANIDINE ()
P&D ID
PD126544
CAS
210880-92-5
205510-53-8
Tags
available
Structure
SMILES
CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1
InChI
InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
InChIkey
PGOOBECODWQEAB-UHFFFAOYSA-N
MOL
Clothianidin
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
7.2760 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2760 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
8.0260 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0260 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
3 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 10 1 0
M CHG 2 5 1 7 -1
M END
> <ID>
PD126544
> <Name>
Clothianidin
3
8.74
NACHRALPHA5 Neuronal acetylcholine receptor subunit alpha-7-like precursor
0
1
8.65
NACHRBETA2 Acetylcholine receptor subunit beta-like 2
0
1
5.8
Nicotinic acetylcholine receptor alpha8 subunit
0
1
0
3
2011
Neonicotinoid insecticides: oxidative stress in planta and metallo-oxidase inhibition.
Ford KA, Gulevich AG et al. J Agric Food Chem
2006
Actions of imidacloprid, clothianidin and related neonicotinoids on nicotinic acetylcholine receptors of American cockroach neurons and their relationships with insecticidal potency
Ihara M, Brown LA et al. J Pesticide Sci
2000
Insect nicotinic acetylcholine receptor: conserved neonicotinoid specificity of [(3)H]imidacloprid binding site.
Zhang A, Kayser H et al. J. Neurochem.
4
Cayman Chemical Bioactives
Mcule
MedChem Express Bioactive Compound Library
34
ChEMBL CHEMBL259727
ZINC ZINC000013827936
BindingDB 50486231
Brenda 24246
CCDC YEDPAZ
COCONUT CNP0503202.0
CompTox DTXSID2034465
eMolecules 17498218
FDA SRS 2V9906ABKQ
GEA clothianidin
HMDB HMDB0250370
KEGG C18508
Mcule MCULE-7208016454
NMRShiftDB 60027798
PDB CT4
SureChEMBL SCHEMBL21214
(calculated by RDKit )
Molecular Weight
249.01
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
2
Rotatable Bonds
3
Ring Count
1
Aromatic Ring Count
1
cLogP
0.65
TPSA
92.45
Fraction CSP3
0.33
Chiral centers
0.0
Largest ring
5.0
QED
0.36
QED
0.36
0
No structural alerts detected
(extracted from source data)
