5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(e)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CED0305626)

Record Information

Version

1.0

Creation Date

2026-08-31 23:51:52 UTC

Update Date

2026-08-31 23:51:52 UTC

SynCED ID

CED0305626

Secondary Accession Numbers

CHEM351267

Identification

Common Name

Class

Small Molecule

Description

5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(e)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has the chemical formula C40H44N12O16S4. With an average molecular weight of 1,077 g/mol, 5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(e)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄N₁₂O₁₆S₄

Average Molecular Mass

Not Available

Monoisotopic Mass

1076.188 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1=CC(=CC=C1NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI Identifier

InChI=1S/C40H44N12O16S4/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+

InChI Key

JTPVHPYPNZIZKG-OWOJBTEDSA-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
7703.0 Log mg/kg [4300:14000]	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
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
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	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	Alpha-(1,6)-fucosyltransferase	Q9BYC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.313 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.359 Statistical Significance 0.0692 Supporting Reference Compounds 472 E-value 538.95
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.359 Statistical Significance 0.076 Supporting Reference Compounds 372 E-value 591.965
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.359 Statistical Significance 0.0671 Supporting Reference Compounds 332 E-value 522.446
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.359 Statistical Significance 0.0812 Supporting Reference Compounds 407 E-value 631.824
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.307 Statistical Significance 0.3074 Supporting Reference Compounds 1660 E-value 2392.93
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.359 Statistical Significance 0.0441 Supporting Reference Compounds 172 E-value 343.471
Click to view 3D structure	Exopolyphosphatase PRUNE1	Q86TP1	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.261 Low confidence Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.307 Statistical Significance 0.2595 Supporting Reference Compounds 772 E-value 2020.11
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.307 Statistical Significance 0.3429 Supporting Reference Compounds 1301 E-value 2669.61
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.317 Statistical Significance 0.0034 Supporting Reference Compounds 38 E-value 26.6244
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.296 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 36 E-value 30.0498
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	Q5XJA0	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.256 Low confidence Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Angiopoietin-1 receptor	Q02763	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.307 Statistical Significance 0.1379 Supporting Reference Compounds 285 E-value 1073.62
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.359 Statistical Significance 0.0545 Supporting Reference Compounds 165 E-value 424.045
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.307 Statistical Significance 0.3198 Supporting Reference Compounds 833 E-value 2489.38
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.274 Low confidence Statistical Significance 0.2831 Supporting Reference Compounds 715 E-value 2204.22
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.271 Low confidence Statistical Significance 0.0068 Supporting Reference Compounds 38 E-value 53.171
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.266 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 18 E-value 25.6124
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.274 Low confidence Statistical Significance 0.3598 Supporting Reference Compounds 1029 E-value 2801.01
Click to view 3D structure	Lymphotoxin-alpha	P01374	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Choline O-acetyltransferase	P28329	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.382 Statistical Significance 2.10e-04 Supporting Reference Compounds 7 E-value 1.63483
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.256 Low confidence Statistical Significance 0.422 Supporting Reference Compounds 1158 E-value 3285.55
Click to view 3D structure	Cyclin-dependent kinase 9	P50750	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.274 Low confidence Statistical Significance 0.2559 Supporting Reference Compounds 426 E-value 1992.32
Click to view 3D structure	Cyclin-dependent kinase 7	P50613	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.274 Low confidence Statistical Significance 0.262 Supporting Reference Compounds 406 E-value 2039.57