Nitrovin (CED0021809)

Record Information
Version1.0
Creation Date2016-05-20 16:14:08 UTC
Update Date2026-04-04 14:06:46 UTC
SynCED IDCED0021809
Secondary Accession Numbers
  • CHEM016090
Identification
Common NameNitrovin
ClassSmall Molecule
Description
Nitrovin is an organoheterocyclic compound with the chemical formula C14H12N6O6 and an average molecular weight of 360.29 g/mol. Nitrovin belongs to the nitrofurans, a subclass of furans within the organic compounds. This substance has been identified in or released from five recorded sources, specifically electrical and electronic equipment, including antennas, magnets, amplifiers, auxiliary devices, and line transmission systems.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
DifurazoneKegg
NitrovinMeSH
Chemical FormulaC14H12N6O6
Average Molecular Mass360.286 g/mol
Monoisotopic Mass360.082 g/mol
CAS Registry Number804-36-4
IUPAC NameN-{[(1E,4E)-1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene]amino}guanidine
Traditional Namenitrovin
SMILES[H]\C(=C(\[H])C1=CC=C(O1)N(=O)=O)C(=NNC(N)=N)C(\[H])=C(/[H])C1=CC=C(O1)N(=O)=O
InChI IdentifierInChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+
InChI KeyXQCFHQBGMWUEMY-ZPUQHVIOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassNitrofurans
Direct ParentNitrofurans
Alternative Parents
Substituents
  • Nitroaromatic compound
  • 2-nitrofuran
  • Heteroaromatic compound
  • Guanidine
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.031 g/LALOGPS
logP2.13ALOGPS
logP2.29ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)6.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area192.18 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity111.77 m³·mol⁻¹ChemAxon
Polarizability34.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0009000000-60e812d201b0312519b3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1009000000-53b593cbc130583c8014Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9145000000-62c49686d8409126c8f9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-2009000000-b53cf5ba95ff9b376327Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9004000000-cc0a2b78e25bbb94e1bdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-9000000000-70f6db468be9f1cb2b5cNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2472.0 Log mg/kg [1400:4400]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
CEDs000525Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentNot Available
CEDs000582Aircraft Carriers?Aircraft carriers are large naval vessels that serve as floating airbases, equipped with various systems that utilize synthetic chemicals.Marine, shipping & aquacultureNot Available
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 & aquacultureNot Available
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquacultureNot Available
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 & cosmeticsNot Available
CEDs000620Card Games?Card games often utilize synthetic materials for playing cards and associated gaming equipment, which may contain various chemicals such as polyvinyl chloride (PVC), plastics, and dyes.Recreation & sports surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
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 & AerospaceNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
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 & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
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 processingNot Available
CEDs000699Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.Mining & metal processingNot Available
CEDs000701Ventilation Of Mines Or Tunnels?Ventilation in mines or tunnels is essential for maintaining air quality and ensuring the safety of workers.Mining & metal processingNot Available
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 & ConstructionNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000736Fuses?Fuses are safety devices designed to protect electrical circuits by breaking the circuit when excessive current flows through.Electrical & Electronic EquipmentNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
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 productsNot Available
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 & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.446
Statistical Significance
0.0048
Supporting Reference Compounds
425
E-value
37.679
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.446
Statistical Significance
0.0074
Supporting Reference Compounds
205
E-value
57.5306
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.356
Statistical Significance
0.0397
Supporting Reference Compounds
343
E-value
309.139
Photoreceptor-specific nuclear receptor structureClick to view 3D structurePhotoreceptor-specific nuclear receptorQ9Y5X4HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.446
Statistical Significance
0.0279
Supporting Reference Compounds
90
E-value
217.355
Protein phosphatase 1 regulatory subunit 15A structureClick to view 3D structureProtein phosphatase 1 regulatory subunit 15AO75807HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
6.50e-04
Supporting Reference Compounds
1
E-value
5.0602
Protein phosphatase 1 regulatory subunit 15B structureClick to view 3D structureProtein phosphatase 1 regulatory subunit 15BQ5SWA1HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
6.50e-04
Supporting Reference Compounds
1
E-value
5.0602
Protein Tat structureClick to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.356
Statistical Significance
0.0196
Supporting Reference Compounds
108
E-value
152.974
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.317
Statistical Significance
0.0336
Supporting Reference Compounds
105
E-value
261.651
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.317
Statistical Significance
0.0829
Supporting Reference Compounds
128
E-value
645.759
Click to view 3D structureGag polyproteinP03373Avian erythroblastosis virus (strain ES4)Predicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.255 Low confidence
Statistical Significance
5.50e-04
Supporting Reference Compounds
4
E-value
4.28171
Click to view 3D structureDiamine oxidase [copper-containing]P36633Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.292 Low confidence
Statistical Significance
1.60e-04
Supporting Reference Compounds
3
E-value
1.24559
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.323
Statistical Significance
0.0688
Supporting Reference Compounds
111
E-value
535.603
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.317
Statistical Significance
0.0968
Supporting Reference Compounds
116
E-value
753.658
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.345
Statistical Significance
0.0858
Supporting Reference Compounds
95
E-value
667.713
Click to view 3D structureS-adenosylmethionine decarboxylase proenzymeP17708Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.292 Low confidence
Statistical Significance
1.70e-04
Supporting Reference Compounds
3
E-value
1.32344
Ribosomal protein S6 kinase alpha-3 structureClick to view 3D structureRibosomal protein S6 kinase alpha-3P51812HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.274 Low confidence
Statistical Significance
0.556
Supporting Reference Compounds
733
E-value
4328.42
Click to view 3D structureEnvelope glycoprotein gp70P03374Mouse mammary tumor virus (strain GR) (MMTV)Predicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.23 Low confidence
Statistical Significance
5.80e-04
Supporting Reference Compounds
3
E-value
4.51525
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.323
Statistical Significance
0.1916
Supporting Reference Compounds
166
E-value
1491.67
Large T antigen structureClick to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0329
Supporting Reference Compounds
78
E-value
255.89
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.356
Statistical Significance
0.2373
Supporting Reference Compounds
226
E-value
1847.28
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.356
Statistical Significance
0.2377
Supporting Reference Compounds
227
E-value
1850.63
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.323
Statistical Significance
0.1054
Supporting Reference Compounds
91
E-value
820.92
Click to view 3D structureEnvelope glycoprotein gp160P03379Maedi visna virus (strain 1514) (MVV) (Visna lentivirus)Predicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.219 Low confidence
Statistical Significance
7.50e-04
Supporting Reference Compounds
1
E-value
5.83869
Cystathionine beta-lyase MetC structureClick to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.217 Low confidence
Statistical Significance
0.0069
Supporting Reference Compounds
1
E-value
53.4046
Signal transducer and activator of transcription 3 structureClick to view 3D structureSignal transducer and activator of transcription 3P40763HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.418
Statistical Significance
0.1702
Supporting Reference Compounds
93
E-value
1325.38
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 ID6252910
Kegg Compound IDC19487
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available