Spinosad (CED0005523)

Record Information
Version1.0
Creation Date2016-06-03 11:00:18 UTC
Update Date2026-05-14 18:59:52 UTC
SynCED IDCED0005523
Secondary Accession Numbers
  • CHEM043521
Identification
Common NameSpinosad
ClassSmall Molecule
Description
Spinosad is an organic compound with the chemical formula C42H71NO9. Spinosad belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 734.03 g/mol, Spinosad is a heavy molecule. This compound is found in or released from three recorded sources, including floors in building and construction, drinking water in drinking water and water supply, and pesticides in agriculture and land management. Recorded exposure routes for the substance include oral and inhalation. In terms of biological activity, Spinosad has one recorded protein target, acting as an antagonist of the neuronal acetylcholine receptor subunit alpha-7 (CHRNA7).
Contaminant Type
  • Pesticide
Chemical Structure
SynonymsNot Available
Chemical FormulaC42H71NO9
Average Molecular Mass734.028 g/mol
Monoisotopic Mass733.513 g/mol
CAS Registry Number168316-95-8
IUPAC Name13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-[(2,3,4-trimethoxy-5-methylcyclohexyl)oxy]-icosahydro-1H-as-indaceno[3,2-d]oxacyclododecane-7,15-dione
Traditional Name13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-[(2,3,4-trimethoxy-5-methylcyclohexyl)oxy]-octadecahydro-1H-as-indaceno[3,2-d]oxacyclododecane-7,15-dione
SMILESCCC1CCCC(OC2CCC(C(C)O2)N(C)C)C(C)C(=O)C2CC3C4CC(CC4CCC3C2CC(=O)O1)OC1CC(C)C(OC)C(OC)C1OC
InChI IdentifierInChI=1S/C42H71NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h23-36,38,40-42H,10-22H2,1-9H3
InChI KeyRQOIAWYOVOXMST-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminocyclitol glycosides
Alternative Parents
Substituents
  • Amino cyclitol glycoside
  • Macrolide
  • Cyclitol or derivatives
  • Oxane
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Acetal
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Amine
  • Carbonyl group
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00077 g/LALOGPS
logP4.65ALOGPS
logP6.42ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)19.21ChemAxon
pKa (Strongest Basic)8.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area101.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity199.04 m³·mol⁻¹ChemAxon
Polarizability86.38 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003u-0100090600-30dfb06a015090147161Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-0201190000-8fbd4e1ba87315a9cfeeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052g-3529220000-c6698a7ee02c8581c572Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0100051900-aa64b966a64670bdd3e5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-055f-1300091400-ba96d9c1f5abbfab1e82Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-0700290000-968c9436a329922733b9Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2745.0 Log mg/kg [1500:4900]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
DIS3-like exonuclease 2 structureClick to view 3D structureDIS3-like exonuclease 2Q8IYB7HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.262 Low confidence
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.246 Low confidence
Statistical Significance
0.4622
Supporting Reference Compounds
425
E-value
3597.96
Click to view 3D structureMotilin receptorA5A4K8Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.246 Low confidence
Statistical Significance
1.60e-04
Supporting Reference Compounds
5
E-value
1.24559
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.246 Low confidence
Statistical Significance
0.9627
Supporting Reference Compounds
1538
E-value
7494.86
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.24 Low confidence
Statistical Significance
0.2526
Supporting Reference Compounds
82
E-value
1966.24
Click to view 3D structureMuscarinic acetylcholine receptor M4P32211Mus musculusPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.184 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.24 Low confidence
Statistical Significance
0.2758
Supporting Reference Compounds
51
E-value
2146.77
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.24 Low confidence
Statistical Significance
0.8185
Supporting Reference Compounds
139
E-value
6371.88
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.246 Low confidence
Statistical Significance
0.9881
Supporting Reference Compounds
1498
E-value
7692.67
Threonyl-tRNA synthase structureClick to view 3D structureThreonyl-tRNA synthaseG3FIN0Phytophthora sojaePredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.162 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.0369
Neurogenic locus notch homolog protein 1 structureClick to view 3D structureNeurogenic locus notch homolog protein 1Q01705Mus musculusPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.16 Low confidence
Statistical Significance
0.006
Supporting Reference Compounds
1
E-value
47.0209
3-hydroxy-3-methylglutaryl-coenzyme A reductase structureClick to view 3D structure3-hydroxy-3-methylglutaryl-coenzyme A reductaseP04035HumansPredicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.175 Low confidence
Statistical Significance
0.354
Supporting Reference Compounds
18
E-value
2755.78
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9295
Supporting Reference Compounds
104
E-value
7236.47
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.212 Low confidence
Statistical Significance
0.9021
Supporting Reference Compounds
130
E-value
7022.54
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.186 Low confidence
Statistical Significance
0.9318
Supporting Reference Compounds
229
E-value
7253.76
Motilin receptor structureClick to view 3D structureMotilin receptorO43193HumansPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.246 Low confidence
Statistical Significance
0.5314
Supporting Reference Compounds
19
E-value
4136.99
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.149
Applicability Domain
0.186 Low confidence
Statistical Significance
0.9913
Supporting Reference Compounds
527
E-value
7717.43
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.184 Low confidence
Statistical Significance
0.988
Supporting Reference Compounds
385
E-value
7691.81
ATP synthase subunit beta, mitochondrial structureClick to view 3D structureATP synthase subunit beta, mitochondrialP00830Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.148 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.2881
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.186 Low confidence
Statistical Significance
0.986
Supporting Reference Compounds
427
E-value
7676.24
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.184 Low confidence
Statistical Significance
0.9892
Supporting Reference Compounds
373
E-value
7701.16
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9574
Supporting Reference Compounds
206
E-value
7453.13
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.147
Applicability Domain
0.207 Low confidence
Statistical Significance
0.994
Supporting Reference Compounds
686
E-value
7738.06
Histone-lysine N-methyltransferase EZH2 structureClick to view 3D structureHistone-lysine N-methyltransferase EZH2Q15910HumansPredicted (SEA)
Prediction Confidence Score
0.147
Applicability Domain
0.165 Low confidence
Statistical Significance
0.7164
Supporting Reference Compounds
36
E-value
5576.81
Click to view 3D structure3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7P56937HumansPredicted (SEA)
Prediction Confidence Score
0.145
Applicability Domain
0.145 Low confidence
Statistical Significance
0.0164
Supporting Reference Compounds
1
E-value
127.595
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID91782
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available