Magenta (CED0000748)

Record Information

Version

1.0

Creation Date

2016-05-20 16:13:53 UTC

Update Date

2026-04-17 18:04:33 UTC

Accession Number

CHEM016084

Identification

Common Name

Magenta

Class

Small Molecule

Description

Magenta is an organic compound with the chemical formula C20H20ClN3 and an average molecular weight of 337.85 g/mol. Magenta belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. The compound serves as an industrial dye. It has been identified in 24 recorded sources across several categories. Within electrical and electronic equipment, it is found in antennas, auxiliary devices, discharge lamps, electric switches, and colour television systems, among 10 other sources. In the category of household cleaning and consumer products, it is released from bleaching agents, cigar cigarettes, perfumes within detergents and soaps, soap detergents, soap dispensers, and one additional source. Furthermore, it is associated with food, food processing and cookware, specifically in the preparation of malt, the preparation of vinegar, and the preparation of wine or sparkling wine.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀ClN₃

Average Molecular Mass

337.850 g/mol

Monoisotopic Mass

337.135 g/mol

CAS Registry Number

632-99-5

IUPAC Name

4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride

Traditional Name

4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride

SMILES

Cl.[H]N=C1C=CC(C=C1)=C(C1=CC=C(N)C=C1)C1=CC=C(N)C(C)=C1

InChI Identifier

InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17+;

InChI Key

NIKFYOSELWJIOF-UEJWLMHQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aminotoluene
Aniline or substituted anilines
Toluene
Ketimine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Primary amine
Organonitrogen compound
Imine
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.33	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	10.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	121 m³·mol⁻¹	ChemAxon
Polarizability	34.54 Å³	ChemAxon
Number of Rings	3	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	splash10-000i-0009000000-da5c992e3c14111ff058	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-da5c992e3c14111ff058	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-da5c992e3c14111ff058	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-15957ea4c1c2b912af90	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-15957ea4c1c2b912af90	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-15957ea4c1c2b912af90	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
699.0	Log mg/kg	[390:1200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
534	Still Video Cameras	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Deoxyribonuclease-1	P24855	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	2069.62
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	3992.42
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	6100.27
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	1215.54
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	4365.32
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	5553.22
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	6216.1
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	4614.67
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	4939.53
Click to view 3D structure	Complement component C9	P02748	Humans	Predicted (SEA)	9.41976
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5110.41
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	5063.16
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	4748.1
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7526.54
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	5524.18
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7399.72
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	2216.83
Click to view 3D structure	Gastrotropin	P51161	Humans	Predicted (SEA)	25.301
Click to view 3D structure	Alkaline phosphatase, tissue-nonspecific isozyme	P05186	Humans	Predicted (SEA)	1260.85
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	6595.62
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	6962.52
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	6980.9
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	2052.34
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	7307.24