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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:49:32 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040292

Secondary Accession Numbers

HMDB40292

Metabolite Identification

Common Name

Imidacloprid

Description

Imidacloprid is an insecticide Imidacloprid is a neonicotinoid, which is a class of neuro-active insecticides modeled after nicotine. Imidacloprid is a patented chemical, Imidacloprid is manufactured by Bayer Cropscience (part of Bayer AG) and sold under trade names Kohinor, Admire, Advantage, Gaucho, Merit, Confidor, Hachikusan, Premise, Prothor, and Winner. It is marketed as pest control, seed treatment, an insecticide spray, termite control, flea control, and a systemic insecticide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652307282022142D          

 17 18  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    2.1349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2398    1.7224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5253    2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  1  6  2  0  0  0  0
 16  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
HMDB0040292

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

> <INCHI_KEY>
YWTYJOPNNQFBPC-UHFFFAOYSA-N

> <FORMULA>
C9H10ClN5O2

> <MOLECULAR_WEIGHT>
255.66

> <EXACT_MASS>
255.0523023

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.173407849389736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.1011878993333335

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.38791763789361

> <JCHEM_PKA_STRONGEST_BASIC>
5.284902941618015

> <JCHEM_POLAR_SURFACE_AREA>
86.34

> <JCHEM_REFRACTIVITY>
63.748999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidacloprid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -2.667  -1.540   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       5.247   1.675   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.247   3.215   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       6.581   3.985   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0       7.914   3.215   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       6.581   5.525   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.493   0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.017  -0.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.477  -0.695   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1   17    2    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
CONECT    8   16    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    8   15   17                                                  
CONECT   17    1   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0040292
HETATM    1  O1  UNL     1      -4.023  -0.092  -2.265  1.00  0.00           O  
HETATM    2  N1  UNL     1      -3.704  -1.081  -1.581  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -4.573  -2.143  -1.556  1.00  0.00           O1-
HETATM    4  N2  UNL     1      -2.515  -1.145  -0.854  1.00  0.00           N  
HETATM    5  C1  UNL     1      -1.999  -0.133  -0.237  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.558   1.174  -0.208  1.00  0.00           N  
HETATM    7  C2  UNL     1      -1.497   2.130   0.135  1.00  0.00           C  
HETATM    8  C3  UNL     1      -0.617   1.263   1.016  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.793  -0.096   0.530  1.00  0.00           N  
HETATM   10  C4  UNL     1       0.105  -1.204   0.787  1.00  0.00           C  
HETATM   11  C5  UNL     1       1.453  -0.896   0.256  1.00  0.00           C  
HETATM   12  C6  UNL     1       2.370  -0.263   1.078  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.615   0.005   0.542  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.930  -0.346  -0.758  1.00  0.00           C  
HETATM   15 CL1  UNL     1       5.537   0.034  -1.352  1.00  0.00          CL  
HETATM   16  N5  UNL     1       3.018  -0.964  -1.539  1.00  0.00           N  
HETATM   17  C9  UNL     1       1.796  -1.239  -1.049  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.554   1.394  -0.401  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.881   2.971   0.719  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.978   2.425  -0.803  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.943   1.374   2.054  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.429   1.598   0.873  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.320  -2.129   0.341  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.221  -1.407   1.870  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.095   0.000   2.093  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.371   0.502   1.150  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.017  -1.731  -1.619  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5
CONECT    5    6    9
CONECT    6    7   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10
CONECT   10   11   23   24
CONECT   11   12   12   17
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   16
CONECT   16   17   17
CONECT   17   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-((6-Chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine	ChEBI
1-((6-Chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine	ChEBI
IMD	ChEBI
(e)-Imidacloprid	HMDB
(Z)-Imidacloprid	HMDB
1-(2-chloro-5-Pyridylmethyl)-2-(nitroimino)imidazolidine	HMDB
1-[(6-chloro-3-Pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine, 9ci	HMDB
Admire	HMDB
Advantage	HMDB
Advantage flea adulticide	HMDB
Bayer brand OF imidacloprid	HMDB
Confidor	HMDB
Confidor 200 SL	HMDB
Confidor SL	HMDB
Gaucho	HMDB
Imidacloprid (old RN)	HMDB
Merit	HMDB
Merit (insecticide)	HMDB
Premise 75	HMDB
Provado	HMDB

Chemical Formula

C₉H₁₀ClN₅O₂

Average Molecular Weight

255.66

Monoisotopic Molecular Weight

255.0523023

IUPAC Name

2-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine

Traditional Name

imidacloprid

CAS Registry Number

105827-78-9

SMILES

[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1

InChI Identifier

InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

InChI Key

YWTYJOPNNQFBPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitroguanidines. These are organonitrogen compounds containing a nitro group, which is N-linked to a guanidine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Nitroguanidines

Alternative Parents

Substituents

Nitroguanidine
2-halopyridine
Aryl chloride
Aryl halide
Pyridine
2-imidazoline
Nitramine
Heteroaromatic compound
Organic nitro compound
Azacycle
Carboximidamide
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organochloride
Organic oxygen compound
Organic zwitterion
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazolidines (CHEBI:5870 )
monochloropyridine (CHEBI:5870 )
Neonicotinoid insecticides (C11110 )

Ontology

Physiological effect

Health effect

Observation

Fatigue (HMDB: HMDB0040292)
Hypothermia (HMDB: HMDB0040292)

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040292)
Cytoplasm (HMDB: HMDB0040292)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0040292)
Inhalation (HMDB: HMDB0040292)

Enteral

Ingestion (HMDB: HMDB0040292)

Source

Exogenous

Exogenous (HMDB: HMDB0040292)

Food

Food (HMDB: HMDB0040292)

Environmental

Wastewater (HMDB: HMDB0040292)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0040292)

Nicotinic agonist (HMDB: HMDB0040292)

Biological role

Nutrient (HMDB: HMDB0040292)

Environmental role

Environmental contaminant (HMDB: HMDB0040292)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	143 - 144 °C	Not Available
Boiling Point	442.30 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	610 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	0.570	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	0.65	ALOGPS
logP	1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	5.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.75 m³·mol⁻¹	ChemAxon
Polarizability	23.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.662	30932474
DeepCCS	[M-H]-	144.267	30932474
DeepCCS	[M-2H]-	177.782	30932474
DeepCCS	[M+Na]+	152.575	30932474
AllCCS	[M+H]+	153.8	32859911
AllCCS	[M+H-H2O]+	150.0	32859911
AllCCS	[M+NH4]+	157.3	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	154.1	32859911
AllCCS	[M+Na-2H]-	154.1	32859911
AllCCS	[M+HCOO]-	154.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Imidacloprid	[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1	3636.1	Standard polar	33892256
Imidacloprid	[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1	2435.4	Standard non polar	33892256
Imidacloprid	[O-][N+](=O)\N=C1/NCCN1CC1=CC=C(Cl)N=C1	2565.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Imidacloprid,1TMS,isomer #1	C[Si](C)(C)N1CCN(CC2=CC=C(Cl)N=C2)/C1=N/[N+](=O)[O-]	2546.2	Semi standard non polar	33892256
Imidacloprid,1TMS,isomer #1	C[Si](C)(C)N1CCN(CC2=CC=C(Cl)N=C2)/C1=N/[N+](=O)[O-]	2274.9	Standard non polar	33892256
Imidacloprid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(CC2=CC=C(Cl)N=C2)/C1=N/[N+](=O)[O-]	2778.3	Semi standard non polar	33892256
Imidacloprid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(CC2=CC=C(Cl)N=C2)/C1=N/[N+](=O)[O-]	2492.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Imidacloprid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2910000000-16207f958c3941d24901	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Imidacloprid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-qTof , Positive-QTOF	splash10-05di-2920000000-c29270e5a1a153c5bef7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-QTOF , negative-QTOF	splash10-0udi-0290000000-0812870c582a68d58f9e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-0udi-0930000000-343db00f5be70f0fe78c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-719eaaca2c7a38c90d68	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-942ea462298844bafdc2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-56328a93fd1e38aa2242	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-000i-9000000000-cad2f4a13e5493517e85	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-000i-9000000000-5f6d2d344bf6659eca47	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-68418a137b14a769367c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-0udi-0090000000-47ad82be374a283a9dbb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , negative-QTOF	splash10-0udi-0920000000-46ef972fc42dceee7393	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-QFT , negative-QTOF	splash10-0udi-0090000000-fc3fa48055c83ff1de5f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0190000000-0cd6e54fe940f97ccb1d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-QTOF , positive-QTOF	splash10-056r-0980000000-e48625fbd18b2d626cc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-QTOF , positive-QTOF	splash10-056r-0960000000-89d9de4658faefa962b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-QTOF , positive-QTOF	splash10-0a6r-0940000000-16fe6279a6031f08bb67	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-QTOF , positive-QTOF	splash10-0aba-0910000000-2859fa22e79d10470b94	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , positive-QTOF	splash10-08fr-0390000000-ab06f369da2af69be924	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Imidacloprid LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0190000000-af26c2abec118b42cc59	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidacloprid 10V, Positive-QTOF	splash10-0a4i-0090000000-3250c0b819f9c6714e58	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidacloprid 20V, Positive-QTOF	splash10-0a4j-0090000000-e8976c6ed0aab7cb6f36	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidacloprid 40V, Positive-QTOF	splash10-001l-7910000000-216222493c38e9ac9d30	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidacloprid 10V, Negative-QTOF	splash10-0udi-3090000000-b3146d60a6f2b5d2900c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidacloprid 20V, Negative-QTOF	splash10-0udi-2190000000-54519332ebe8fd4cbef0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Imidacloprid 40V, Negative-QTOF	splash10-0006-9100000000-b63d477ace752edc00a8	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11421

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020013

KNApSAcK ID

Not Available

Chemspider ID

77934

KEGG Compound ID

C11110

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Imidacloprid

METLIN ID

Not Available

PubChem Compound

86418

PDB ID

IM4

ChEBI ID

5870

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1686991

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Imidacloprid (HMDB0040292)

MOL for HMDB0040292 (Imidacloprid)

3D MOL for HMDB0040292 (Imidacloprid)

3D SDF for HMDB0040292 (Imidacloprid)

3D-SDF for HMDB0040292 (Imidacloprid)

PDB for HMDB0040292 (Imidacloprid)

3D PDB for HMDB0040292 (Imidacloprid)

SMILES for HMDB0040292 (Imidacloprid)

INCHI for HMDB0040292 (Imidacloprid)

Structure for HMDB0040292 (Imidacloprid)

3D Structure for HMDB0040292 (Imidacloprid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra