2,6-Dimethylaniline (CED0010943)

Record Information

Version

1.0

Creation Date

2014-08-29 05:53:52 UTC

Update Date

2026-08-24 12:08:02 UTC

SynCED ID

CED0010943

Secondary Accession Numbers

CHEM003178
T3D4218

Identification

Common Name

2,6-Dimethylaniline

Class

Small Molecule

Description

2,6-Dimethylaniline (C8H11N) is an exogenous organic compound with an average molecular weight of 121.18 g/mol. It exists as a liquid at room temperature. 2,6-Dimethylaniline belongs to the xylenes, a subclass of benzene and substituted derivatives within the organic compounds. Biologically, the compound serves as a drug metabolite and acts as a carcinogenic agent. It has been detected in the liver and kidney tissues. The compound is present in polyethylene terephthalate and is released in polyamide and polyvinyl chloride, though it has not been detected in polystyrene or polypropylene. It is found in or released from 30 recorded sources across multiple sectors. These include electrical and electronic equipment, such as antennas, electrodes, hybrid capacitors, conductive bodies characterized by conductive materials, and electrically stimulated smoking devices. It is also found in drinking water and water supply, including bottled, desalinated, tap, and drinking water, as well as aquatic systems and sediments such as freshwater, seawater, surface water, and groundwater. Additionally, it is present in wastewater, sanitation, and biosolids, including unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Other sources include water heaters and water coolers within the appliances, HVAC, and refrigerants sector, as well as household cleaning and consumer products such as tobacco pipes, pipe accessories, cigar cigarettes, and tobacco smoke filters. Recorded exposure routes for 2,6-dimethylaniline include oral, inhalation, and touch.

Contaminant Type

Amine
Cigarette Toxin
Drug
Metabolite
Organic Compound
PMT
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Amino-2,6-dimethylbenzene	ChEBI
2,6-Dimethylbenzenamine	ChEBI
2,6-Dimethylphenylamine	ChEBI
2,6-DMA	ChEBI
2,6-Xylidine	ChEBI
2,6-Xylylamine	ChEBI
2-Amino-1,3-dimethylbenzene	ChEBI
2-Amino-1,3-xylene	ChEBI
2-Amino-m-xylene	ChEBI
O-Xylidine	ChEBI
Vic-m-xylidine	ChEBI
2,6-Xylidine hydrochloride	HMDB
2,6-Xylidine, 3H-labeled	HMDB

Chemical Formula

C₈H₁₁N

Average Molecular Mass

121.180 g/mol

Monoisotopic Mass

121.089 g/mol

CAS Registry Number

87-62-7

IUPAC Name

2,6-dimethylaniline

Traditional Name

2,6-dimethylaniline

SMILES

CC1=CC=CC(C)=C1N

InChI Identifier

InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

InChI Key

UFFBMTHBGFGIHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

m-Xylenes

Alternative Parents

Substituents

M-xylene
Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

primary arylamine (CHEBI:28738 )
dimethylaniline (CHEBI:28738 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Kidney
Liver

Applications

Not Available

Biological Roles

carcinogenic agent ?A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
metabolite (PMC9035069 , PMC9035069 )?A chemical produced during metabolism process, as an intermediate or end-product
drug metabolite ?A chemical which was introduced to the body as a pharmaceutical or narcotic drug, and further biotransformed

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	11.45°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.12 g/L	ALOGPS
logP	1.77	ALOGPS
logP	2.17	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	4.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.84 m³·mol⁻¹	ChemAxon
Polarizability	14.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-05i0-8900000000-33c23e2a5227705d5544	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0kmi-9400000000-1d6fefd12c8955bae28e	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00di-4900000000-adba26f261e79021dda8	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00di-0900000000-60300dd43db5cd2a3ce8	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00di-3900000000-4aea984cccfc0b0c5460	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-05i0-8900000000-33c23e2a5227705d5544	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0kmi-9400000000-1d6fefd12c8955bae28e	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00di-4900000000-adba26f261e79021dda8	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00di-0900000000-60300dd43db5cd2a3ce8	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00di-3900000000-4aea984cccfc0b0c5460	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-3900000000-aaf33e5465b639ec8ce6	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-f0e30e85859e03c08f00	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-5900000000-a6314a94dc1796788f21	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-9000000000-87bb3c76b8e5f33dd07f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-1900000000-b7f88fb029beffffe8ac	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ab9-1900000000-d65ee9324d0f1c4df6f7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-7900000000-2e6e430af0c761782755	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9200000000-b736963612d241701203	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9100000000-55b02455925ca45960a0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05fr-0900000000-cf4cc10524595fe05f36	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-1242019b90e4219be009	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05fr-0900000000-f64a4a9c21cc92f7ac5f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-463463596d7c0b2ab2cd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-462e631b8e496a2f6da0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-c1cbe274b163a350a4b9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a6r-5900000000-b40fcb93cfce6104aee8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-b416dcd15fe4c9971d14	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05fr-1900000000-909d1c88363b98e54b2d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-9000000000-a4fc73e1c85294a790be	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-3c260372bd898314db9b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05fr-0900000000-890715c9999018f1970b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-89d9cf3d648456f74330	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-4635a67850ba5efe439a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05fr-0900000000-2364daa3c2217abe43ed	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-a8eb4aae6d7c55d110e0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-44543478974ee8f8609c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1900000000-57461cdd2ba550b0d027	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udm-9000000000-a273967b085862ad8dc0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-07ac069740b06f649d10	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-07ac069740b06f649d10	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-5900000000-8ce949a2c31ce45b6289	Not Available	View Spectrum
MS	MS Spectrum	splash10-05fr-4900000000-5a78022e1a4f7404ff74	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
829.0 Log mg/kg [470:1500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Treatment of AS52 cells with N-OH-2,6-dimethylaniline (2,6-DMA) and 2,6-DMAP led to intracellular production of reactive oxygen species (ROS). DNA strand breaks were observed in a dose-dependent manner in AS52 cells when treated with each of the N-OH-2,6-DMA and 2,6-DMAP. Comparative evaluation of the results indicates that the principal mechanism of mutagenic action is likely to be through redox cycling of intracellularly bound aminophenol/quinone imine structures to generate ROS rather than through formation of covalent DNA adducts. These considerations do not rule out DNA adduct formation by monocyclic nitrenium ions because it has been established that the free nitrenium ion derived from 2,6-DMA can form under aqueous conditions. (2)

Carcinogenicity (IARC Classification)

2B, possibly carcinogenic to humans. (3)

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
CEDs000003	Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.	Agriculture & land management	Not Available
CEDs000027	Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.	Appliances, HVAC & refrigerants	Not Available
CEDs000043	Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.	Appliances, HVAC & refrigerants	Not Available
CEDs000050	Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.	Aquatic systems & sediments	Not Available
CEDs000051	Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.	Aquatic systems & sediments	Not Available
CEDs000052	Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.	Aquatic systems & sediments	Not Available
CEDs000053	Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.	Aquatic systems & sediments	Not Available
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	Not Available
CEDs000088	Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.	Building & Construction	Not Available
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
CEDs000116	Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.	Drinking water & water supply	Not Available
CEDs000117	Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.	Drinking water & water supply	Not Available
CEDs000118	Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.	Drinking water & water supply	Not Available
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	Not Available
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	Not Available
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	PubChem
CEDs000468	Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.	Wastewater, sanitation & biosolids	Not Available
CEDs000470	Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.	Wastewater, sanitation & biosolids	Not Available
CEDs000475	Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.	Wastewater, sanitation & biosolids	Not Available
CEDs000477	Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.	Wastewater, sanitation & biosolids	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
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000538	Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.	Electrical & Electronic Equipment	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000562	Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.	Household cleaning & consumer products	PubChem
CEDs000566	Tobacco Pipes?Tobacco pipes, often made from materials such as plastic, wood, or metal, can serve as sources of synthetic chemical contamination due to the residues left by tobacco products.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000578	Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.	Industrial manufacturing & chemical processing	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	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
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
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
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
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
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	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
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
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	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
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	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

Pathways

3 pathwaysPathway Source: PathBank

Lidocaine (Antiarrhythmic) Action Pathway

Lidocaine (Local Anaesthetic) Action Pathway

Lidocaine (Local Anaesthetic) Metabolism Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.303 Statistical Significance 0.0171 Supporting Reference Compounds 63 E-value 133.122
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.289 Low confidence Statistical Significance 0.1252 Supporting Reference Compounds 451 E-value 974.594
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.357 Statistical Significance 0.4867 Supporting Reference Compounds 1498 E-value 3788.84
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.302 Statistical Significance 0.414 Supporting Reference Compounds 1130 E-value 3222.88
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.302 Statistical Significance 0.3448 Supporting Reference Compounds 825 E-value 2684.55
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.292 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 68 E-value 55.0394
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.292 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 11 E-value 9.9647
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.357 Statistical Significance 0.2306 Supporting Reference Compounds 686 E-value 1795.2
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.345 Statistical Significance 0.1423 Supporting Reference Compounds 407 E-value 1108.11
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.345 Statistical Significance 0.0995 Supporting Reference Compounds 242 E-value 774.911
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.281 Low confidence Statistical Significance 0.0718 Supporting Reference Compounds 146 E-value 558.88
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.269 Low confidence Statistical Significance 0.1345 Supporting Reference Compounds 297 E-value 1046.84
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.28 Low confidence Statistical Significance 0.0791 Supporting Reference Compounds 136 E-value 615.476
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.28 Low confidence Statistical Significance 0.1673 Supporting Reference Compounds 340 E-value 1302.34
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.25 Low confidence Statistical Significance 0.2244 Supporting Reference Compounds 472 E-value 1746.94
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.25 Low confidence Statistical Significance 0.2486 Supporting Reference Compounds 406 E-value 1935.33
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.25 Low confidence Statistical Significance 0.161 Supporting Reference Compounds 234 E-value 1253.14
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.25 Low confidence Statistical Significance 0.0691 Supporting Reference Compounds 95 E-value 538.25
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.28 Low confidence Statistical Significance 0.012 Supporting Reference Compounds 47 E-value 93.2634
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.269 Low confidence Statistical Significance 0.1079 Supporting Reference Compounds 203 E-value 839.993
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.27 Low confidence Statistical Significance 0.5177 Supporting Reference Compounds 967 E-value 4030.18
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.27 Low confidence Statistical Significance 0.5275 Supporting Reference Compounds 1017 E-value 4106.47
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.25 Low confidence Statistical Significance 0.195 Supporting Reference Compounds 332 E-value 1518.29
Click to view 3D structure	Gastrotropin	P51161	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 6.40e-04 Supporting Reference Compounds 1 E-value 4.98235
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.294 Low confidence Statistical Significance 0.0236 Supporting Reference Compounds 92 E-value 183.646

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0060677

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

2,6-Xylidine

Chemspider ID

Not Available

ChEBI ID

28738

PubChem Compound ID

6896

Kegg Compound ID

C11004

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Puente NW, Josephy PD: Analysis of the lidocaine metabolite 2,6-dimethylaniline in bovine and human milk. J Anal Toxicol. 2001 Nov-Dec;25(8):711-5. [PubMed: 11765029]
Chao MW, Kim MY, Ye W, Ge J, Trudel LJ, Belanger CL, Skipper PL, Engelward BP, Tannenbaum SR, Wogan GN: Genotoxicity of 2,6- and 3,5-dimethylaniline in cultured mammalian cells: the role of reactive oxygen species. Toxicol Sci. 2012 Nov;130(1):48-59. doi: 10.1093/toxsci/kfs229. Epub 2012 Jul 24. [PubMed: 22831970]
International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. - http://monographs.iarc.fr/index.php

2,6-Dimethylaniline (CED0010943)

Structure for CHEM003178: 2,6-Dimethylaniline

Structure