(4r,7s,10s,13s,16s,19s,22s,25s,28s,31s,34s,37r)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-13,25,28-tribenzyl-10,16-bis[(1r)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1h-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid (CED0311432)

Record Information
Version1.0
Creation Date2026-09-01 10:09:56 UTC
Update Date2026-09-01 10:09:56 UTC
Accession NumberCHEM357203
Identification
Common Name(4r,7s,10s,13s,16s,19s,22s,25s,28s,31s,34s,37r)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-13,25,28-tribenzyl-10,16-bis[(1r)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1h-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
ClassSmall Molecule
Description
With an average molecular weight of 1,638 g/mol, (4r,7s,10s,13s,16s,19s,22s,25s,28s,31s,34s,37r)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2s)-2-aminopropanoyl]amino]acetyl]amino]-13,25,28-tribenzyl-10,16-bis[(1r)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1h-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid is a heavy molecule. This compound has the chemical formula C76H104N18O19S2. The substance has been identified in five recorded sources. These include electrical and electronic equipment, specifically antennas, amplifiers, and electric hearing aids. Additionally, it is found in household cleaning and consumer products, including tobacco product moisture control and soap dispensers. Regarding health effects, this compound is associated with schizophrenia (PMC2643957).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC76H104N18O19S2
Average Molecular MassNot Available
Monoisotopic Mass1636.717 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O
InChI IdentifierInChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
InChI KeyNHXLMOGPVYXJNR-ATOGVRKGSA-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
schizophreniaassociated_withNot AvailablePMC2643957
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
568Tobacco Product Moisture ControlHousehold cleaning & consumer productsNot Available
597ChemosterilantsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Somatostatin receptor type 4 structureClick to view 3D structureSomatostatin receptor type 4P31391HumansPredicted (SEA)0.467095
Somatostatin receptor type 5 structureClick to view 3D structureSomatostatin receptor type 5P35346HumansPredicted (SEA)0.700643
Somatostatin receptor type 2 structureClick to view 3D structureSomatostatin receptor type 2P30874HumansPredicted (SEA)0.622794
Click to view 3D structureSomatostatin receptor type 5P30938Rattus norvegicusPredicted (SEA)0.233548
Click to view 3D structureSomatostatin receptor type 2P30875MousePredicted (SEA)0.233548
Somatostatin receptor type 3 structureClick to view 3D structureSomatostatin receptor type 3P32745HumansPredicted (SEA)0.700643
Somatostatin receptor type 1 structureClick to view 3D structureSomatostatin receptor type 1P30872HumansPredicted (SEA)0.467095
Click to view 3D structureSomatostatin receptor type 3P30935Mus musculusPredicted (SEA)0.311397
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)47.4102
Click to view 3D structureSodium channel protein type 4 subunit alphaQ9ER60Mus musculusPredicted (SEA)0.934191
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)47.2545
Epidermal growth factor receptor substrate 15 structureClick to view 3D structureEpidermal growth factor receptor substrate 15P42566HumansPredicted (SEA)2.88042
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)29.0378
Click to view 3D structureVoltage-dependent calcium channel alpha-1 subunitO18323Blattella germanicaPredicted (SEA)10.1982
Click to view 3D structureSodium channel protein type 2 subunit alphaP04775Rattus norvegicusPredicted (SEA)7.86277
Click to view 3D structureUrotensin-2 receptorP49684Rattus norvegicusPredicted (SEA)1.86838
Urotensin-2 receptor structureClick to view 3D structureUrotensin-2 receptorQ9UKP6HumansPredicted (SEA)2.72472
Sodium channel protein type 9 subunit alpha structureClick to view 3D structureSodium channel protein type 9 subunit alphaQ15858HumansPredicted (SEA)35.7328
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)24.1333
Click to view 3D structureSodium channel protein type 9 subunit alphaO08562Rattus norvegicusPredicted (SEA)11.7552
Sodium channel protein type 4 subunit alpha structureClick to view 3D structureSodium channel protein type 4 subunit alphaP35499HumansPredicted (SEA)17.4382
Sodium channel protein type 8 subunit alpha structureClick to view 3D structureSodium channel protein type 8 subunit alphaQ9UQD0HumansPredicted (SEA)25.0674
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)48.1108
Calcium and integrin-binding protein 1 structureClick to view 3D structureCalcium and integrin-binding protein 1Q99828HumansPredicted (SEA)7.62922
Relaxin-3 receptor 2 structureClick to view 3D structureRelaxin-3 receptor 2Q8TDU9HumansPredicted (SEA)9.88685
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available