C.I. Disperse Red 60 (CED0032784)

Record Information

Version

1.0

Creation Date

2016-05-19 03:25:27 UTC

Update Date

2026-08-20 04:31:36 UTC

SynCED ID

CED0032784

Secondary Accession Numbers

CHEM010619

Identification

Common Name

C.I. Disperse Red 60

Class

Small Molecule

Description

C.I. Disperse Red 60 is an organic compound with the chemical formula C20H13NO4 and an average molecular weight of 331.33 g/mol. C.I. Disperse Red 60 belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. This substance has been identified in or released from four recorded sources. Within the building and construction sector, it is found in tents or canopies. Additionally, it is associated with electrical and electronic equipment, specifically in video games, fixed capacitors and their manufacture, and electric switches.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
C.I. disperse red 60	MeSH

Chemical Formula

C₂₀H₁₃NO₄

Average Molecular Mass

331.327 g/mol

Monoisotopic Mass

331.084 g/mol

CAS Registry Number

17418-58-5

IUPAC Name

1-amino-4-hydroxy-2-phenoxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

C.I. disperse red 60

SMILES

NC1=C(OC2=CC=CC=C2)C=C(O)C2=C1C(=O)C1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2

InChI Key

MHXFWEJMQVIWDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Diaryl ether
Phenoxy compound
Aryl ketone
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Vinylogous amide
Vinylogous acid
Ketone
Ether
Amine
Organooxygen compound
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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

aryl hydrocarbon receptor agonist (PMC12924119 )?

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

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	4.25	ALOGPS
logP	4.59	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	1.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.07 m³·mol⁻¹	ChemAxon
Polarizability	33.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-5fa839f2de7d7929a7a1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0019-0095000000-8280c9f62c8c1ac8b221	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-8390000000-9febc887d02d133f7c7a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0009000000-d906ec35a2baf9c74a2d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1109000000-88be0263f5fd4a5ea850	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9220000000-80a5222a34d081cb5095	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
8817.0 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
CEDs000456	Nylon?Nylon is a synthetic polymer, primarily composed of polyamide, created through the polymerization of amine and carboxylic acid monomers.	Textiles, leather & furnishings	PMC10278095
CEDs000503	Tents Or Canopies?Tents and canopies used in various applications can be a source of synthetic chemical contamination primarily due to the materials from which they are made.	Building & Construction	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000539	Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.	Electrical & Electronic Equipment	PubChem
CEDs000589	Life Buoys?Life buoys, commonly used in marine environments for safety and rescue operations, can be a source of synthetic chemical contamination due to the materials used in their production.	Marine, shipping & aquaculture	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	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
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	PubChem
CEDs000638	Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.	Textiles, leather & furnishings	PubChem
CEDs000640	Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000641	Foam Dyeing?Foam dyeing is a textile dyeing technique that utilizes a foaming agent to create a dye solution in a gaseous form, allowing for the application of dyes onto fabrics.	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
CEDs000645	Inorganic Fibres?Inorganic fibres, such as asbestos, glass wool, and ceramic fibres, are used in various applications due to their thermal resistance, strength, and durability.	Textiles, leather & furnishings	PubChem
CEDs000647	Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.	Textiles, leather & furnishings	PubChem
CEDs000648	Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.	Textiles, leather & furnishings	PubChem
CEDs000655	Slide Fasteners?Slide fasteners, commonly known as zippers, are mechanical devices used to join two edges of fabric or other materials.	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
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	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
CEDs000717	Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.	Paper, pulp & fiber products	PubChem
CEDs000720	Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.	Paper, pulp & fiber products	PubChem
CEDs000726	Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.	Paper, pulp & fiber products	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000729	Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.	Paper, pulp & fiber products	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	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
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01152	Food Chain	Food, food processing & cookware	PMC12924119
CEDs01886	Plastic	Industrial manufacturing & chemical processing	PMC10278095
CEDs03009	Waste Water	Wastewater, sanitation & biosolids	PMC12924119

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	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.475 Statistical Significance 0.0026 Supporting Reference Compounds 343 E-value 20.5522
Click to view 3D structure	Female germline-specific tumor suppressor gld-1	Q17339	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.487 Statistical Significance 3.00e-05 Supporting Reference Compounds 17 E-value 0.233548
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.421 Statistical Significance 0.0031 Supporting Reference Compounds 44 E-value 23.8997
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.421 Statistical Significance 0.0011 Supporting Reference Compounds 38 E-value 8.87481
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.421 Statistical Significance 0.0011 Supporting Reference Compounds 38 E-value 8.87481
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.487 Statistical Significance 0.0066 Supporting Reference Compounds 241 E-value 51.3026
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.358 Statistical Significance 0.0011 Supporting Reference Compounds 36 E-value 8.32987
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.358 Statistical Significance 0.0012 Supporting Reference Compounds 31 E-value 9.6533
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.358 Statistical Significance 0.0011 Supporting Reference Compounds 49 E-value 8.71911
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.357 Statistical Significance 0.0018 Supporting Reference Compounds 21 E-value 14.2464
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.487 Statistical Significance 0.005 Supporting Reference Compounds 88 E-value 38.6911
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	P43711	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.322 Statistical Significance 5.00e-04 Supporting Reference Compounds 1 E-value 3.89246
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.475 Statistical Significance 0.0511 Supporting Reference Compounds 674 E-value 397.887
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.475 Statistical Significance 0.0475 Supporting Reference Compounds 637 E-value 370.017
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.358 Statistical Significance 9.40e-04 Supporting Reference Compounds 12 E-value 7.31783
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.395 Statistical Significance 0.0173 Supporting Reference Compounds 303 E-value 134.679
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	P68795	Staphylococcus aureus subsp. aureus Mu50	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.322 Statistical Significance 0.0012 Supporting Reference Compounds 2 E-value 9.57545
Click to view 3D structure	Kynurenine--oxoglutarate transaminase 1	Q16773	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.309 Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.487 Statistical Significance 0.039 Supporting Reference Compounds 406 E-value 303.456
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.333 Statistical Significance 0.0111 Supporting Reference Compounds 296 E-value 86.4126
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	P0DB00	Streptococcus pyogenes serotype M3 (strain ATCC BAA-595 / MGAS315)	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.322 Statistical Significance 0.0016 Supporting Reference Compounds 3 E-value 12.378
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.333 Statistical Significance 0.002 Supporting Reference Compounds 112 E-value 15.492
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	Q820T1	Enterococcus faecalis (strain ATCC 700802 / V583)	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.322 Statistical Significance 0.0018 Supporting Reference Compounds 4 E-value 14.0129
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.353 Statistical Significance 0.1424 Supporting Reference Compounds 1130 E-value 1108.34
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.487 Statistical Significance 0.0068 Supporting Reference Compounds 77 E-value 53.0153