ContaminantDB: 2,4-Toluenediamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (2)XML

Record Information

Version

1.0

Creation Date

2014-09-11 02:04:02 UTC

Update Date

2016-11-09 01:09:11 UTC

Accession Number

CHEM003627

Identification

Common Name

2,4-Toluenediamine

Class

Small Molecule

Description

2,4-toluenediamine belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 2B
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Industrial/Workplace Toxin
Metabolite
Organic Compound
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
24-Diaminotoluene	HMDB
1,3-Diamino-4-methylbenzene	HMDB
2,4-Diamino-1-methylbenzene	HMDB
2,4-Diamino-1-toluene	HMDB
2,4-Diaminotoluen	HMDB
2,4-Diaminotoluene	HMDB
2,4-Diaminotoluol	HMDB
2,4-Tolamine	HMDB
2,4-Tolylenediamine	HMDB
3-Amino-p-toluidine	HMDB
4-m-Tolylenediamine	HMDB
4-Methyl-1,3-benzenediamine	HMDB
4-Methyl-1,3-phenylenediamine	HMDB
4-Methyl-m-phenylenediamine	HMDB
5-Amino-O-toluidine	HMDB
Benzofur MT	HMDB
Brown for fur T	HMDB
C.I. oxidation base 200	HMDB
C.I. oxidation base 35	HMDB
Developer 14	HMDB
Developer b	HMDB
Developer DB	HMDB
Developer DBJ	HMDB
Developer MC	HMDB
Developer MT	HMDB
Developer MT-CF	HMDB
Developer MTD	HMDB
Developer T	HMDB
Eucanine GB	HMDB
Fouramine J	HMDB
Fourrine 94	HMDB
Fourrine m	HMDB
m-Toluenediamine	HMDB
m-Toluylendiamin	HMDB
m-Toluylenediamine	HMDB
m-Tolylenediamine	HMDB
Nako TMT	HMDB
Pelagol grey J	HMDB
Pelagol J	HMDB
Pontamine developer TN	HMDB
Rcra waste number u221	HMDB
Renal MD	HMDB
TDA	HMDB
Tertral g	HMDB
Toluene-2,4-diamine	HMDB
Tolylene-2,4-diamine	HMDB
Zoba gke	HMDB
Zogen developer H	HMDB
2,4-Diaminotoluene, 3H-labeled	HMDB
2,4-DAT	HMDB
2,4-Diaminotoluene, dihydrochloride	HMDB
2,4-Toluene diamine	HMDB
2,4-Diaminotoluene, monohydrochloride	HMDB

Chemical Formula

C₇H₁₀N₂

Average Molecular Mass

122.168 g/mol

Monoisotopic Mass

122.084 g/mol

CAS Registry Number

95-80-7

IUPAC Name

4-methylbenzene-1,3-diamine

Traditional Name

developer T

SMILES

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

InChI Identifier

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

InChI Key

VOZKAJLKRJDJLL-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

aminotoluene (CHEBI:34237 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	99 °C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	39.7 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.83	ChemAxon
logS	-0.49	ALOGPS
pKa (Strongest Basic)	5.58	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	13.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4900000000-fc1c7f0ad415902d0053	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0900000000-473b6ec671f96971db6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0900000000-ce61ed7ce898f1c7d5b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9200000000-5bf8a364a56df600c635	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-3d1d51a3f7122a14d9ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-fe385d2f8342e28ff965	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uk9-5900000000-6a19a94be2d9de888fa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-c763d188677234b9e491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8900000000-e3e45813f5841ea152b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-9000000000-d02688f3da2560615626	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f917b7eaee02fed474b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-49149f5a50293d8e1b3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-5900000000-fe79786943a1b612b5b7	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-4900000000-88ecfe25657a71707d20	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

2B, possibly carcinogenic to humans. (1)

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0041799

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

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,4-Toluenediamine (CHEM003627)

Structure for CHEM003627: 2,4-Toluenediamine