ContaminantDB: Diethylenetriamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:21:30 UTC

Update Date

2026-04-16 21:50:18 UTC

Accession Number

CHEM003857

Identification

Common Name

Diethylenetriamine

Class

Small Molecule

Description

Constituent of ion-exchange resins for use in food processing, e.g. in the production of grapefruit juice Diethylenetriamine (DETA) is a colourless hygroscopic liquid, soluble in water and hydrocarbons. Diethylenetriamine is an analogue of diethylene glycol. It has similar chemical behavior as ethylene diamine and has similar uses. It is a weak base and its aqueous solution is alkaline. It is used in oil industry, as a solvent for sulfur and extraction of acid gas. Diethylenetriamine has been shown to exhibit diuretic function (1). Diethylenetriamine belongs to the family of Polyamines. These are compounds containing more than one amine group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Food Additive
Food Toxin
Household Toxin
Industrial/Workplace Toxin
Metabolite
Organic Compound
Solvent
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dien	ChEBI
(Aminoethyl)ethanediamine	HMDB
1,4,7-Triazaheptane	HMDB
1,5-Diamino-3-azapentane	HMDB
2, 2'-Diaminodiethylamine	HMDB
2,2'-Diamino-diethylamine	HMDB
2,2'-Diaminodiethylamine	HMDB
2,2'-Iminobis(ethanamine)	HMDB
2,2'-Iminobis-ethylamine	HMDB
2,2'-Iminobisethylamine	HMDB
2,2'-Iminodi(ethylamine)	HMDB
2,2'-Iminodiethylamine	HMDB
2,2-Iminodiethylamine	HMDB
2-(2-Aminoethylamino)ethylamine	HMDB
3-Aza-1,5-diaminopentane	HMDB
3-Aza-1,5-pentanediamine	HMDB
3-Azapentane-1,5-diamine	HMDB
Aminoethylethandiamine	HMDB
Ancamine deta	HMDB
Barsamide 115	HMDB
beta ,beta '-Diaminodiethylamine	HMDB
Bis(2-amino-ethyl)-amine	HMDB
Bis(2-aminoethyl)amine	HMDB
Bis(beta-aminoethyl)amine	HMDB
Bis[beta -aminoethyl]amine	HMDB
CHS-p 1	HMDB
DETA	HMDB
Di(2-aminoethyl)amine	HMDB
Diethylene triamine	HMDB
Diethylenetriamine adduct	HMDB
Epicure t	HMDB
Imino-bis-ethylamine	HMDB
N,N-Bis(2-aminoethyl)amine	HMDB
N-(2-Aminoethyl)-1,2-ethanediamine	HMDB
N-(2-Aminoethyl)-1,2-ethanediamine, 9ci	HMDB
N-(2-Aminoethyl)-ethylenediamine	HMDB
N-(2-Aminoethyl)ethane-1,2-diamine	HMDB
N-(2-Aminoethyl)ethylenediamine	HMDB
N1-(2-Aminoethyl)-1,2-ethanediamine	HMDB
Texacure ea-20	HMDB
Diethylenetriamine hydrochloride	HMDB
Diethylenetriamine diacetate	HMDB
Diethylenetriamine trihydrofluoride	HMDB
Diethylenetriamine monohydrochloride	HMDB

Chemical Formula

C₄H₁₃N₃

Average Molecular Mass

103.166 g/mol

Monoisotopic Mass

103.111 g/mol

CAS Registry Number

111-40-0

IUPAC Name

bis(2-aminoethyl)amine

Traditional Name

diethylenetriamine

SMILES

NCCNCCN

InChI Identifier

InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

InChI Key

RPNUMPOLZDHAAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triamine (CHEBI:30629 )
polyazaalkane (CHEBI:30629 )

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

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-39 °C
Boiling Point	207.1°C (404.8°F)
Solubility	1000 mg/mL

Predicted Properties

Property	Value	Source
Water Solubility	447 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.8	ChemAxon
logS	0.64	ALOGPS
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.59 m³·mol⁻¹	ChemAxon
Polarizability	12.56 Å³	ChemAxon
Number of Rings	0	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	splash10-001i-9000000000-e74fc78678b6657935e3	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	splash10-0udi-6900000000-ee4b21f3423629af268c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-19c38c6dc299c634e0af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2f0d433ab532f0554691	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2900000000-158248110dc833278826	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-8900000000-76bb41b596037f53416d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-d468672d40dbff65383c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-518ad354764979a905eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-62676e1d7feff65cf8a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-52b1e5664a3d4ac3140c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-9100000000-4de0218a9ab3ab80dd3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9000000000-ed83ed088c1ed53004a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-11fb74d41c0245c762d7	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-006x-9000000000-0fc51a6f7825d9086f2a	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)

No indication of carcinogenicity to humans (not listed by IARC).

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

HMDB0031413

FooDB ID

FDB003489

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Link

General References

1. Agranovich S, Cherniavsky E, Tiktinsky E, Horne T, Lantsberg S: Unilateral urinothorax due to nephropleural fistula detected on Tc-99m diethylenetriamine pentaacetic acid renal scintigraphy. Clin Nucl Med. 2008 Dec;33(12):889-91. doi: 10.1097/RLU.0b013e31818bf181.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Diethylenetriamine (CHEM003857)

Structure for CHEM003857: Diethylenetriamine