1,4-Bis(mesitylamino)anthraquinone (CED0191056)

Record Information

Version

1.0

Creation Date

2026-04-04 18:33:45 UTC

Update Date

2026-08-22 10:51:17 UTC

SynCED ID

CED0191056

Secondary Accession Numbers

CHEM077810

Identification

Common Name

1,4-Bis(mesitylamino)anthraquinone

Class

Small Molecule

Description

1,4-Bis(mesitylamino)anthraquinone belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. This benzenoid compound has the chemical formula C32H30N2O2 and an average molecular weight of 474.60 g/mol. In industrial applications, the substance is utilized as a dye, a pigment, and a fragrance. It is released from polyethylene terephthalate plastics. The compound has been identified in three recorded sources, including bleaching agents used in household cleaning and consumer products, food contact materials associated with food, food processing and cookware, and drinking water and water supply. Human exposure to 1,4-Bis(mesitylamino)anthraquinone may occur through oral, inhalation, and touch routes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀N₂O₂

Average Molecular Mass

474.604 g/mol

Monoisotopic Mass

474.231 g/mol

CAS Registry Number

116-75-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=CC(C)=C(NC2=CC=C(NC3=C(C)C=C(C)C=C3C)C3=C2C(=O)C2=CC=CC=C2C3=O)C(C)=C1

InChI Identifier

InChI=1/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3

InChI Key

DMDRBXCDTZRMHZ-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
8953.0 Log mg/kg [5000:16000]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	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
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
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	Textiles, leather & furnishings	PubChem
CEDs000661	Umbrellas?Umbrellas are commonly manufactured using synthetic materials such as polyester, nylon, and polyvinyl chloride (PVC), which can contribute to synthetic chemical contamination.	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
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
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
CEDs000737	Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.	Household items	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	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.442 Applicability Domain 0.622 Statistical Significance 3.40e-04 Supporting Reference Compounds 31 E-value 2.64687
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.442 Applicability Domain 0.622 Statistical Significance 3.90e-04 Supporting Reference Compounds 38 E-value 3.03612
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.426 Applicability Domain 0.622 Statistical Significance 3.00e-04 Supporting Reference Compounds 49 E-value 2.33548
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	Prediction Confidence Score 0.406 Applicability Domain 0.622 Statistical Significance 0.0023 Supporting Reference Compounds 42 E-value 17.7496
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.42 Statistical Significance 7.50e-04 Supporting Reference Compounds 36 E-value 5.83869
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.367 Applicability Domain 0.396 Statistical Significance 0.003 Supporting Reference Compounds 44 E-value 23.6662
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.396 Statistical Significance 0.0011 Supporting Reference Compounds 38 E-value 8.40772
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.622 Statistical Significance 9.20e-04 Supporting Reference Compounds 104 E-value 7.16213
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.368 Statistical Significance 0.0018 Supporting Reference Compounds 296 E-value 14.4021
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.346 Statistical Significance 0.0017 Supporting Reference Compounds 21 E-value 13.3122
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.368 Statistical Significance 0.002 Supporting Reference Compounds 166 E-value 15.4141
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.368 Statistical Significance 6.40e-04 Supporting Reference Compounds 112 E-value 4.98235
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.368 Statistical Significance 0.0084 Supporting Reference Compounds 425 E-value 65.0819
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.361 Statistical Significance 0.0108 Supporting Reference Compounds 241 E-value 83.7658
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.36 Statistical Significance 9.40e-04 Supporting Reference Compounds 12 E-value 7.31783
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.368 Statistical Significance 0.0032 Supporting Reference Compounds 226 E-value 24.9118
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.368 Statistical Significance 0.0032 Supporting Reference Compounds 227 E-value 24.9118
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.333 Statistical Significance 0.0142 Supporting Reference Compounds 343 E-value 110.702
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.344 Statistical Significance 5.70e-04 Supporting Reference Compounds 60 E-value 4.43741
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.344 Statistical Significance 6.80e-04 Supporting Reference Compounds 45 E-value 5.29375
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.344 Statistical Significance 0.0015 Supporting Reference Compounds 80 E-value 11.9888
Click to view 3D structure	Protein S100-A4	P26447	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.344 Statistical Significance 2.50e-04 Supporting Reference Compounds 8 E-value 1.94623
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.317 Statistical Significance 0.0024 Supporting Reference Compounds 93 E-value 19.0731
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.317 Statistical Significance 0.0019 Supporting Reference Compounds 104 E-value 14.9471
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.333 Statistical Significance 0.0043 Supporting Reference Compounds 117 E-value 33.553