N-[(dichlorofluoromethyl)thio]phthalimide (CED0077258)

Record Information
Version1.0
Creation Date2016-06-03 10:55:39 UTC
Update Date2026-08-25 16:21:42 UTC
SynCED IDCED0077258
Secondary Accession Numbers
  • CHEM043451
Identification
Common NameN-[(dichlorofluoromethyl)thio]phthalimide
ClassSmall Molecule
Description
N-[(dichlorofluoromethyl)thio]phthalimide belongs to the isoindolines, a subclass of isoindoles and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C9H4Cl2FNO2S and an average molecular weight of 280.09 g/mol.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
N-(Fluorodichloromethylthio)phthalimideMeSH
Fluor-folpetMeSH
Chemical FormulaC9H4Cl2FNO2S
Average Molecular Mass280.090 g/mol
Monoisotopic Mass278.932 g/mol
CAS Registry Number719-96-0
IUPAC Name2-{[dichloro(fluoro)methyl]sulfanyl}-2,3-dihydro-1H-isoindole-1,3-dione
Traditional Name2-{[dichloro(fluoro)methyl]sulfanyl}isoindole-1,3-dione
SMILESFC(Cl)(Cl)SN1C(=O)C2=CC=CC=C2C1=O
InChI IdentifierInChI=1S/C9H4Cl2FNO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
InChI KeyNCDBYAPSWOPDRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentPhthalimides
Alternative Parents
Substituents
  • Phthalimide
  • Isoindole
  • Benzenoid
  • Trihalomethane
  • Carboxylic acid derivative
  • Sulfenyl compound
  • Azacycle
  • Alkyl chloride
  • Hydrocarbon derivative
  • Halomethane
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 Solubility0.05 g/LALOGPS
logP2.69ALOGPS
logP3.58ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.75 m³·mol⁻¹ChemAxon
Polarizability23.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-451be9bb1569b40b799cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0190000000-be02885a072160c605f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0k9t-9440000000-0f6cbff0757d9002749bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-1c1fb3e4d3d24dfc2b22Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1090000000-95c406184bb7732a2ce4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1090000000-280c83a8e7427dd281e1Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2012.0 Log mg/kg [1100:3600]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquaculturePubChem
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquaculturePubChem
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
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.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
CEDs000583Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.Marine, shipping & aquaculturePubChem
CEDs000591Lifeboats?Lifeboats, used for emergency evacuation at sea, can be a source of synthetic chemical contamination due to the materials and substances used in their construction and maintenance.Marine, shipping & aquaculturePubChem
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
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
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.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
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
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
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.31
Statistical Significance
0.0028
Supporting Reference Compounds
55
E-value
21.5642
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.31
Statistical Significance
0.0385
Supporting Reference Compounds
241
E-value
299.953
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.323
Statistical Significance
0.0073
Supporting Reference Compounds
108
E-value
57.2192
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.306
Statistical Significance
0.0172
Supporting Reference Compounds
65
E-value
134.134
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.31
Statistical Significance
0.0503
Supporting Reference Compounds
234
E-value
391.815
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0931
Supporting Reference Compounds
406
E-value
724.543
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0192
Supporting Reference Compounds
117
E-value
149.393
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.31
Statistical Significance
0.0553
Supporting Reference Compounds
296
E-value
430.74
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0507
Supporting Reference Compounds
226
E-value
394.773
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0507
Supporting Reference Compounds
227
E-value
394.929
Cysteine protease ATG4B structureClick to view 3D structureCysteine protease ATG4BQ9Y4P1HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.31
Statistical Significance
0.008
Supporting Reference Compounds
80
E-value
62.4351
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.3
Statistical Significance
0.104
Supporting Reference Compounds
315
E-value
810.021
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0778
Supporting Reference Compounds
266
E-value
605.667
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.31
Statistical Significance
8.40e-04
Supporting Reference Compounds
8
E-value
6.53933
Receptor-type tyrosine-protein phosphatase C structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase CP08575HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.31
Statistical Significance
0.0051
Supporting Reference Compounds
45
E-value
39.5474
17-beta-hydroxysteroid-dehydrogenase structureClick to view 3D structure17-beta-hydroxysteroid-dehydrogenaseO93874Cochliobolus lunatusPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
18.061
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.31
Statistical Significance
0.0038
Supporting Reference Compounds
60
E-value
29.8163
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.31
Statistical Significance
0.0149
Supporting Reference Compounds
112
E-value
116.307
Click to view 3D structureHuman rhinovirus A proteaseQ4U254Human rhinovirus sp.Predicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.323
Statistical Significance
0.018
Supporting Reference Compounds
37
E-value
140.44
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0917
Supporting Reference Compounds
206
E-value
713.877
Click to view 3D structureAcetylcholinesteraseP37136Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0412
Supporting Reference Compounds
95
E-value
320.895
Sentrin-specific protease 8 structureClick to view 3D structureSentrin-specific protease 8Q96LD8HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0221
Supporting Reference Compounds
104
E-value
172.125
M-phase inducer phosphatase 2 structureClick to view 3D structureM-phase inducer phosphatase 2P30305HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.3
Statistical Significance
0.006
Supporting Reference Compounds
50
E-value
46.7095
Aldehyde dehydrogenase 1A1 structureClick to view 3D structureAldehyde dehydrogenase 1A1P00352HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.3
Statistical Significance
0.0053
Supporting Reference Compounds
31
E-value
41.1044
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0393
Supporting Reference Compounds
109
E-value
306.103
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 ID69755
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available