3-Hydroxy-1-nitropyrene (CED0187120)

Record Information
Version1.0
Creation Date2026-04-06 09:03:55 UTC
Update Date2026-08-19 18:10:05 UTC
SynCED IDCED0187120
Secondary Accession Numbers
  • CHEM121065
Identification
Common Name3-Hydroxy-1-nitropyrene
ClassSmall Molecule
Description
3-Hydroxy-1-nitropyrene belongs to the pyrenes, a class of benzenoids within the organic compounds. This compound has the chemical formula C16H9NO3 and an average molecular weight of 263.25 g/mol. The substance is found in or released from 13 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with capacitors, cell phones, batteries, wires and cables, and printed circuit boards, among one other source. In the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. Its presence is also recorded in food packaging within the food, food processing and cookware sector, as well as in medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, it is found in lubricants originating from both industrial manufacturing and chemical processing as well as the energy, oil and gas sectors, along with one further sector. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H9NO3
Average Molecular Mass263.250 g/mol
Monoisotopic Mass263.058 g/mol
CAS Registry Number86674-49-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C16H9NO3/c18-14-8-13(17(19)20)11-6-4-9-2-1-3-10-5-7-12(14)16(11)15(9)10/h1-8,18H
InChI KeyBOQCPFGCIYLAGN-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
1542.0 Log mg/kg [870:2700]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
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.356
Statistical Significance
0.0039
Supporting Reference Compounds
205
E-value
30.3612
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.4
Statistical Significance
0.0013
Supporting Reference Compounds
58
E-value
10.4318
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.35
Statistical Significance
5.10e-04
Supporting Reference Compounds
15
E-value
3.97031
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.4
Statistical Significance
0.0073
Supporting Reference Compounds
296
E-value
57.1413
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.326
Statistical Significance
2.80e-04
Supporting Reference Compounds
2
E-value
2.17978
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.333
Statistical Significance
0.0262
Supporting Reference Compounds
343
E-value
204.043
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.2103
Large T antigen structureClick to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.333
Statistical Significance
0.004
Supporting Reference Compounds
78
E-value
31.4511
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.359
Statistical Significance
0.127
Supporting Reference Compounds
793
E-value
988.997
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.302
Statistical Significance
0.0105
Supporting Reference Compounds
147
E-value
81.8195
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.279 Low confidence
Statistical Significance
9.70e-04
Supporting Reference Compounds
1
E-value
7.55137
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.35
Statistical Significance
0.0062
Supporting Reference Compounds
55
E-value
48.6558
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 structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0506
Supporting Reference Compounds
425
E-value
394.151
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.32
Statistical Significance
0.0096
Supporting Reference Compounds
115
E-value
74.891
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.356
Statistical Significance
0.0077
Supporting Reference Compounds
104
E-value
60.2553
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.3
Statistical Significance
0.0193
Supporting Reference Compounds
109
E-value
150.405
ATP phosphoribosyltransferase structureClick to view 3D structureATP phosphoribosyltransferaseP9WMN1Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.328
Statistical Significance
5.70e-04
Supporting Reference Compounds
2
E-value
4.43741
Click to view 3D structure17-beta-hydroxysteroid dehydrogenase type 2P37059HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.302
Statistical Significance
0.0072
Supporting Reference Compounds
44
E-value
56.0514
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.302
Statistical Significance
0.0056
Supporting Reference Compounds
42
E-value
43.5956
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
0.261
Applicability Domain
0.302
Statistical Significance
0.0108
Supporting Reference Compounds
108
E-value
83.8436
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.326
Statistical Significance
0.0489
Supporting Reference Compounds
166
E-value
380.994
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.326
Statistical Significance
0.0255
Supporting Reference Compounds
117
E-value
198.282
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
4.70e-04
Supporting Reference Compounds
1
E-value
3.65891
Krueppel-like factor 10 structureClick to view 3D structureKrueppel-like factor 10Q13118HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0025
Supporting Reference Compounds
1
E-value
19.4623
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available