Pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate (CED0307061)

Record Information

Version

1.0

Creation Date

2026-09-01 03:35:42 UTC

Update Date

2026-09-01 03:35:42 UTC

SynCED ID

CED0307061

Secondary Accession Numbers

CHEM352704

Identification

Common Name

Pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate

Class

Small Molecule

Description

Pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate is a chemical compound with the formula C45H55N3O8. With an average molecular weight of 765.90 g/mol, Pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate is a heavy molecule. This substance has been identified in or released from one recorded source: electrical and electronic equipment, specifically communication cables or conductors.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₅H₅₅N₃O₈

Average Molecular Mass

Not Available

Monoisotopic Mass

765.399 g/mol

CAS Registry Number

61789-63-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCOC(=O)CC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OCCCCOC(=O)NC3=CC=C(C=C3)CC4=CC=C(C=C4)NC(=O)OCCCCC

InChI Identifier

InChI=1S/C45H55N3O8/c1-3-5-7-27-53-42(49)33-38-13-11-34(12-14-38)31-35-15-21-40(22-16-35)47-44(51)55-29-9-10-30-56-45(52)48-41-25-19-37(20-26-41)32-36-17-23-39(24-18-36)46-43(50)54-28-8-6-4-2/h11-26H,3-10,27-33H2,1-2H3,(H,46,50)(H,47,51)(H,48,52)

InChI Key

CWEFIMQKSZFZNY-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1000004900-eab9e8c250d32b7b8f90	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05cs-3120019600-2586ef49cb42ad8d7d67	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fu-9341213300-c05ca15d15db54e00d14	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000001900-84464844926cd876138e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054o-7030119400-5d7c7eabda6a363e726d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01rf-3079201200-07b3298788ec7dda1d90	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
4866.0 Log mg/kg [2700:8700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000510	Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip 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 & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.347 Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.6116
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.316 Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 18.606
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.321 Statistical Significance 0.0252 Supporting Reference Compounds 200 E-value 195.946
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.321 Statistical Significance 0.0134 Supporting Reference Compounds 102 E-value 104.24
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.323 Statistical Significance 0.0122 Supporting Reference Compounds 80 E-value 95.0539
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.321 Statistical Significance 0.0155 Supporting Reference Compounds 104 E-value 120.666
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.321 Statistical Significance 0.0244 Supporting Reference Compounds 175 E-value 190.341
Click to view 3D structure	Macrophage scavenger receptor types I and II	P30204	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.279 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.4262
Click to view 3D structure	Cell division protein FtsZ	P9WN95	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.333 Statistical Significance 0.0213 Supporting Reference Compounds 201 E-value 165.507
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.344 Statistical Significance 0.0676 Supporting Reference Compounds 331 E-value 526.261
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 1 E-value 22.0313
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.321 Statistical Significance 0.0511 Supporting Reference Compounds 425 E-value 397.576
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.447 Statistical Significance 0.0111 Supporting Reference Compounds 78 E-value 86.4126
Click to view 3D structure	Histamine H2 receptor	P47747	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.323 Statistical Significance 0.0042 Supporting Reference Compounds 45 E-value 32.541
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.344 Statistical Significance 0.0317 Supporting Reference Compounds 112 E-value 246.471
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.297 Low confidence Statistical Significance 0.0229 Supporting Reference Compounds 126 E-value 178.353
Click to view 3D structure	Sphingosine 1-phosphate receptor 3	Q99500	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.297 Low confidence Statistical Significance 0.0083 Supporting Reference Compounds 59 E-value 64.3813
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.271 Low confidence Statistical Significance 0.0086 Supporting Reference Compounds 1 E-value 66.8725
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.31 Statistical Significance 0.3096 Supporting Reference Compounds 1245 E-value 2410.52
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.333 Statistical Significance 0.1651 Supporting Reference Compounds 553 E-value 1285.21
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31750	Mouse	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.333 Statistical Significance 0.0012 Supporting Reference Compounds 7 E-value 9.26406
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.31 Statistical Significance 0.3949 Supporting Reference Compounds 1538 E-value 3074.19
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.316 Statistical Significance 0.2151 Supporting Reference Compounds 797 E-value 1674.77