S-(2,4,6-trinitrocyclohexa-2,5-dien-1-yl)glutathione (CED0190441)

Record Information
Version1.0
Creation Date2026-04-06 09:14:40 UTC
Update Date2026-08-28 19:39:57 UTC
Accession NumberCHEM121328
Identification
Common NameS-(2,4,6-trinitrocyclohexa-2,5-dien-1-yl)glutathione
ClassSmall Molecule
Description
S-(2,4,6-trinitrocyclohexa-2,5-dien-1-yl)glutathione belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 520.40 g/mol, S-(2,4,6-trinitrocyclohexa-2,5-dien-1-yl)glutathione is a heavy molecule. Its chemical formula is C16H20N6O12S. This compound is found in or released from 13 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also found in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. In the healthcare, pharmaceuticals and veterinary products sector, it is linked to medical devices, while in the food, food processing and cookware sector, it is associated with food packaging. Additionally, the compound is found in lubricants used in both energy, oil and gas, as well as industrial manufacturing and chemical processing. It is also present in one other sector. Recorded exposure routes for this substance include inhalation, oral, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H20N6O12S
Average Molecular MassNot Available
Monoisotopic Mass520.086 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI IdentifierInChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7?,8-,9-,14?/m0/s1
InChI KeyVQUXYLXGOSJDJJ-SBPVCVGVSA-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHydroxyacylglutathione hydrolase, mitochondrialO35952Rattus norvegicusPredicted (SEA)1.86838
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)117.474
Click to view 3D structureMetabotropic glutamate receptor 6O15303HumansPredicted (SEA)25.4567
Click to view 3D structureGlutathione S-transferase Mu 1P10649Mus musculusPredicted (SEA)2.56902
Metabotropic glutamate receptor 8 structureClick to view 3D structureMetabotropic glutamate receptor 8O00222HumansPredicted (SEA)28.415
Click to view 3D structureMetabotropic glutamate receptor 4Q68EF4Mus musculusPredicted (SEA)3.81461
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)6.92858
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)5.76084
Hydroxyacylglutathione hydrolase, mitochondrial structureClick to view 3D structureHydroxyacylglutathione hydrolase, mitochondrialQ16775HumansPredicted (SEA)6.69503
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)218.367
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)211.205
Click to view 3D structureGlutamate receptor ionotropic, kainate 1P22756Rattus norvegicusPredicted (SEA)47.0209
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)52.2368
Click to view 3D structureGlutamate receptor 1P19490Rattus norvegicusPredicted (SEA)162.549
Click to view 3D structureGlyoxalase IP50107Saccharomyces cerevisiae S288cPredicted (SEA)17.2047
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P42262HumansPredicted (SEA)26.3909
Click to view 3D structureMetabotropic glutamate receptor 8P70579Rattus norvegicusPredicted (SEA)164.418
Excitatory amino acid transporter 3 structureClick to view 3D structureExcitatory amino acid transporter 3P43005HumansPredicted (SEA)144.488
Click to view 3D structureGlutamate receptor ionotropic, kainate 3P42264Rattus norvegicusPredicted (SEA)52.4704
S-ribosylhomocysteine lyase structureClick to view 3D structureS-ribosylhomocysteine lyaseO34667Bacillus subtilis (strain 168)Predicted (SEA)4.5931
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)8.64126
Click to view 3D structureGlutamate receptor 2P19491Rattus norvegicusPredicted (SEA)38.5354
Click to view 3D structureS-ribosylhomocysteine lyaseP45578Escherichia coli K-12Predicted (SEA)8.25202
Click to view 3D structureS-ribosylhomocysteine lyaseQ9Z5X1Vibrio campbelliiPredicted (SEA)8.25202
Click to view 3D structureMetabotropic glutamate receptor 1P23385Rattus norvegicusPredicted (SEA)573.904
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available