Iron tribenzoate (CED0023084)

Record Information
Version1.0
Creation Date2026-04-05 21:25:13 UTC
Update Date2026-04-05 21:25:13 UTC
SynCED IDCED0023084
Secondary Accession Numbers
  • CHEM109761
Identification
Common NameIron tribenzoate
ClassSmall Molecule
Description
Iron tribenzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the chemical formula C7H6O2.1/3Fe.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H6O2.1/3Fe
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/3C7H6O2.Fe/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
InChI KeyITAUHKJMPRCVIH-UHFFFAOYSA-K
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity ValuesNot 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
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
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
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.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
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.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
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
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
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
Sortase A structureClick to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)
Prediction Confidence Score
0.393
Applicability Domain
0.393
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.389
Applicability Domain
0.55
Statistical Significance
1.40e-04
Supporting Reference Compounds
40
E-value
1.08989
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.387
Applicability Domain
0.458
Statistical Significance
0.0068
Supporting Reference Compounds
332
E-value
53.171
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.371
Applicability Domain
0.55
Statistical Significance
9.50e-04
Supporting Reference Compounds
55
E-value
7.39568
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.365
Applicability Domain
0.55
Statistical Significance
3.00e-05
Supporting Reference Compounds
9
E-value
0.233548
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.407
Statistical Significance
0.0133
Supporting Reference Compounds
472
E-value
103.384
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.407
Statistical Significance
0.0115
Supporting Reference Compounds
407
E-value
89.3709
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.407
Statistical Significance
0.0108
Supporting Reference Compounds
372
E-value
83.9215
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.55
Statistical Significance
1.40e-04
Supporting Reference Compounds
12
E-value
1.08989
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.458
Statistical Significance
0.0253
Supporting Reference Compounds
553
E-value
196.725
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.458
Statistical Significance
0.0317
Supporting Reference Compounds
497
E-value
246.704
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.393
Statistical Significance
0.0211
Supporting Reference Compounds
315
E-value
164.106
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.37
Statistical Significance
0.0075
Supporting Reference Compounds
151
E-value
58.4648
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.458
Statistical Significance
0.0258
Supporting Reference Compounds
307
E-value
200.773
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.393
Statistical Significance
0.1161
Supporting Reference Compounds
1538
E-value
903.752
D-amino-acid oxidase structureClick to view 3D structureD-amino-acid oxidaseP14920HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.55
Statistical Significance
6.10e-04
Supporting Reference Compounds
32
E-value
4.7488
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.333
Statistical Significance
0.0112
Supporting Reference Compounds
193
E-value
86.8797
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.343
Statistical Significance
0.0161
Supporting Reference Compounds
242
E-value
125.026
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.343
Statistical Significance
0.0127
Supporting Reference Compounds
172
E-value
99.1021
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.393
Statistical Significance
0.0066
Supporting Reference Compounds
88
E-value
51.6919
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.458
Statistical Significance
0.0338
Supporting Reference Compounds
317
E-value
263.52
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.407
Statistical Significance
0.0053
Supporting Reference Compounds
60
E-value
41.6493
Click to view 3D structureS-sulfocysteine synthaseQ79FV4Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.306
Statistical Significance
0.0032
Supporting Reference Compounds
1
E-value
24.8339
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.346
Statistical Significance
0.0071
Supporting Reference Compounds
78
E-value
55.4286
Polymerase acidic protein structureClick to view 3D structurePolymerase acidic proteinP03433Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)Predicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.462
Statistical Significance
8.00e-05
Supporting Reference Compounds
11
E-value
0.622794
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available