1-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-nitrobenzene (CED0190424)

Record Information
Version1.0
Creation Date2026-04-06 05:39:21 UTC
Update Date2026-08-18 04:09:34 UTC
SynCED IDCED0190424
Secondary Accession Numbers
  • CHEM118256
Identification
Common Name1-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-nitrobenzene
ClassSmall Molecule
Description
1-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-nitrobenzene is an organic compound with the chemical formula C10H6F7NO3 and an average molecular weight of 321.15 g/mol. 1-(2,2,3,3,4,4,4-Heptafluorobutoxy)-4-nitrobenzene belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is found in or released from 13 recorded sources across several sectors. In the electrical and electronic equipment sector, it is associated with capacitors, cell phones, printed circuit boards, wires and cables, batteries, and one additional source. Within the textiles, leather and furnishings sector, it is linked to carpets, rugs, and synthetic textiles. It is also found in food packaging within the food, food processing and cookware sector, and in medical devices within the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is found in lubricants used in both industrial manufacturing and chemical processing, as well as in the energy, oil and gas sector. One other sector is also recorded as a source. Recorded exposure routes for this compound include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC10H6F7NO3
Average Molecular Mass321.151 g/mol
Monoisotopic Mass321.024 g/mol
CAS Registry Number109230-68-4
IUPAC NameNot Available
Traditional NameNot Available
SMILES[O-][N+](=O)C1=CC=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI IdentifierInChI=1S/C10H6F7NO3/c11-8(12,9(13,14)10(15,16)17)5-21-7-3-1-6(2-4-7)18(19)20/h1-4H,5H2
InChI KeyAZABPWAOUQABLY-UHFFFAOYSA-N
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 Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
618.0 Log mg/kg [350:1100]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
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.361
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Click to view 3D structurePatatin-like phospholipase domain-containing protein 6Q3TRM4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.309
Statistical Significance
0.0022
Supporting Reference Compounds
1
E-value
17.1268
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.4
Statistical Significance
0.0387
Supporting Reference Compounds
472
E-value
301.666
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.386
Statistical Significance
0.0042
Supporting Reference Compounds
46
E-value
33.0859
Click to view 3D structureMonoglyceride lipaseO35678Mus musculusPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.386
Statistical Significance
0.0023
Supporting Reference Compounds
34
E-value
17.9832
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.386
Statistical Significance
0.0491
Supporting Reference Compounds
406
E-value
382.162
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.4
Statistical Significance
0.0623
Supporting Reference Compounds
407
E-value
485.001
Click to view 3D structureMonoacylglycerol lipase ABHD6Q8R2Y0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.309
Statistical Significance
0.0019
Supporting Reference Compounds
16
E-value
14.7135
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.0008
Click to view 3D structureNitric oxide synthase 3P70313Mus musculusPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.2881
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP21836Mus musculusPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.386
Statistical Significance
0.022
Supporting Reference Compounds
58
E-value
171.19
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0183
Supporting Reference Compounds
76
E-value
142.464
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.4
Statistical Significance
0.0164
Supporting Reference Compounds
70
E-value
127.595
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.386
Statistical Significance
0.098
Supporting Reference Compounds
234
E-value
762.611
Protoporphyrinogen oxidase, mitochondrial structureClick to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0029
Supporting Reference Compounds
1
E-value
22.6541
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.288 Low confidence
Statistical Significance
0.1445
Supporting Reference Compounds
425
E-value
1124.61
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0968
Supporting Reference Compounds
201
E-value
753.892
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1843
Supporting Reference Compounds
487
E-value
1434.68
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.276 Low confidence
Statistical Significance
0.0773
Supporting Reference Compounds
205
E-value
601.852
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0369
Supporting Reference Compounds
127
E-value
287.264
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0798
Supporting Reference Compounds
125
E-value
621.626
Click to view 3D structureLong-chain fatty acid transport protein 4Q6P1M0HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.246 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
2
E-value
14.5578
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0694
Supporting Reference Compounds
106
E-value
540.196
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.311
Statistical Significance
0.3054
Supporting Reference Compounds
593
E-value
2377.75
Ubiquitin-conjugating enzyme E2 B structureClick to view 3D structureUbiquitin-conjugating enzyme E2 BP63146HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0055
Supporting Reference Compounds
1
E-value
42.5835
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available