Diaminotoluene (CED0011651)

Record Information

Version

1.0

Creation Date

2016-05-19 01:38:36 UTC

Update Date

2026-08-23 16:53:02 UTC

SynCED ID

CED0011651

Secondary Accession Numbers

CHEM004241

Identification

Common Name

Diaminotoluene

Class

Small Molecule

Description

Diaminotoluene is an organic compound with the chemical formula C7H10N2 and an average molecular weight of 122.17 g/mol. Diaminotoluene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as a benzenoid. In industrial applications, the compound is used as a dye. It is associated with ten recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, electrodes, hybrid capacitors, magnets, and conductors or conductive bodies characterised by the conductive materials. In the realm of household cleaning and consumer products, it is present in soap detergents and perfumes within detergents and soaps. Additionally, the compound is found in building and construction materials, specifically roofs, and is released during fermentation processes for beer in the food, food processing, and cookware sector.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-3,4-phenylenediamine	HMDB
2-Aminotoluidine	HMDB
3,4-Toluenediamine	HMDB
O-Aminotoluidine	HMDB
Toluene-3,4-diamine	HMDB

Chemical Formula

C₇H₁₀N₂

Average Molecular Mass

122.171 g/mol

Monoisotopic Mass

122.084 g/mol

CAS Registry Number

496-72-0

IUPAC Name

4-methylbenzene-1,2-diamine

Traditional Name

3,4-diaminotoluene

SMILES

CC1=CC=C(N)C(N)=C1

InChI Identifier

InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

InChI Key

DGRGLKZMKWPMOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Diaminotoluenes

Alternative Parents

Substituents

Diaminotoluene
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

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

red colour ?
brown colour ?

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	38.9 g/L	ALOGPS
logP	0.25	ALOGPS
logP	0.83	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.5 m³·mol⁻¹	ChemAxon
Polarizability	13.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-5900000000-bff6368f434b4d61bf80	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-0900000000-74e9d06e19f026f31ff5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-0900000000-70c9278a46bd02a155fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9100000000-4002d415dcdb8f5c8795	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-3116db43d1f164f69428	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-8cb9b5d5b828808fab78	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kmi-3900000000-16e2107d605b4e093044	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-f917b7eaee02fed474b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-29c362f31bacf214a857	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9100000000-7a885cab142daa3c8121	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-9ede506954203bff1820	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-3900000000-da802bea11fb15ca00d7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fvi-9100000000-f6c53b0b94935a2a4b37	Not Available	View Spectrum
MS	MS Spectrum	splash10-00di-5900000000-63652451bafcb731fdc4	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
295.0 Log mg/kg [170:520]	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
CEDs000227	Hair dyes?Hair dyes often contain a range of synthetic chemicals, including aromatic amines, resorcinol, and formaldehyde, which can pose environmental contamination risks.	Personal care & cosmetics	PMC9214764 , PMC12268732
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
CEDs000490		Personal care & cosmetics	Not Available
CEDs000499	Roofs?Roofs can be a significant source of synthetic chemical contamination due to the materials used in their construction and maintenance.	Building & Construction	PubChem
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
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
CEDs000527	Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.	Electrical & Electronic Equipment	PubChem
CEDs000531	Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.	Electrical & Electronic Equipment	PubChem
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	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
CEDs000581	Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.	Industrial manufacturing & chemical processing	PubChem
CEDs000595	Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.	Marine, shipping & aquaculture	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000622	Game Accessories?Game accessories, such as synthetic turf, athletic shoes, and other sports-related equipment, often incorporate various synthetic chemicals in their production.	Recreation & sports surfaces	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	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
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
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	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
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
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
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
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
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	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

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	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.308 Statistical Significance 0.013 Supporting Reference Compounds 68 E-value 101.282
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.308 Statistical Significance 0.0681 Supporting Reference Compounds 372 E-value 529.842
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.308 Statistical Significance 0.0883 Supporting Reference Compounds 472 E-value 687.72
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.308 Statistical Significance 0.0401 Supporting Reference Compounds 242 E-value 312.253
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.308 Statistical Significance 0.0605 Supporting Reference Compounds 332 E-value 471.221
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.308 Statistical Significance 0.0134 Supporting Reference Compounds 78 E-value 104.707
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.308 Statistical Significance 0.0233 Supporting Reference Compounds 157 E-value 181.311
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.308 Statistical Significance 0.0315 Supporting Reference Compounds 165 E-value 245.459
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0069 Supporting Reference Compounds 40 E-value 53.5603
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0072 Supporting Reference Compounds 38 E-value 56.4407
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0124 Supporting Reference Compounds 46 E-value 96.3773
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0068 Supporting Reference Compounds 43 E-value 52.7818
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0118 Supporting Reference Compounds 60 E-value 92.0956
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0243 Supporting Reference Compounds 151 E-value 189.251
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0069 Supporting Reference Compounds 41 E-value 53.5603
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0068 Supporting Reference Compounds 41 E-value 52.7818
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.308 Statistical Significance 0.0123 Supporting Reference Compounds 55 E-value 95.9102
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.278 Low confidence Statistical Significance 0.0412 Supporting Reference Compounds 172 E-value 320.427
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.278 Low confidence Statistical Significance 0.0946 Supporting Reference Compounds 407 E-value 736.843
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.278 Low confidence Statistical Significance 0.0349 Supporting Reference Compounds 193 E-value 271.46
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.278 Low confidence Statistical Significance 0.0152 Supporting Reference Compounds 70 E-value 118.642
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.303 Statistical Significance 0.2632 Supporting Reference Compounds 967 E-value 2049.15
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.375 Statistical Significance 0.0053 Supporting Reference Compounds 68 E-value 41.2601
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.308 Statistical Significance 0.0086 Supporting Reference Compounds 35 E-value 66.7946
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.303 Statistical Significance 0.2792 Supporting Reference Compounds 733 E-value 2173.78