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Record Information
Version1.0
Creation Date2014-09-11 05:21:30 UTC
Update Date2016-11-09 01:09:14 UTC
Accession NumberCHEM003857
Identification
Common NameDiethylenetriamine
ClassSmall Molecule
DescriptionConstituent 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
Thumb
Synonyms
ValueSource
DienChEBI
(Aminoethyl)ethanediamineHMDB
1,4,7-TriazaheptaneHMDB
1,5-Diamino-3-azapentaneHMDB
2, 2'-DiaminodiethylamineHMDB
2,2'-Diamino-diethylamineHMDB
2,2'-DiaminodiethylamineHMDB
2,2'-Iminobis(ethanamine)HMDB
2,2'-Iminobis-ethylamineHMDB
2,2'-IminobisethylamineHMDB
2,2'-Iminodi(ethylamine)HMDB
2,2'-IminodiethylamineHMDB
2,2-IminodiethylamineHMDB
2-(2-Aminoethylamino)ethylamineHMDB
3-Aza-1,5-diaminopentaneHMDB
3-Aza-1,5-pentanediamineHMDB
3-Azapentane-1,5-diamineHMDB
AminoethylethandiamineHMDB
Ancamine detaHMDB
Barsamide 115HMDB
beta ,beta '-DiaminodiethylamineHMDB
Bis(2-amino-ethyl)-amineHMDB
Bis(2-aminoethyl)amineHMDB
Bis(beta-aminoethyl)amineHMDB
Bis[beta -aminoethyl]amineHMDB
CHS-p 1HMDB
DETAHMDB
Di(2-aminoethyl)amineHMDB
Diethylene triamineHMDB
Diethylenetriamine adductHMDB
Epicure tHMDB
Imino-bis-ethylamineHMDB
N,N-Bis(2-aminoethyl)amineHMDB
N-(2-Aminoethyl)-1,2-ethanediamineHMDB
N-(2-Aminoethyl)-1,2-ethanediamine, 9ciHMDB
N-(2-Aminoethyl)-ethylenediamineHMDB
N-(2-Aminoethyl)ethane-1,2-diamineHMDB
N-(2-Aminoethyl)ethylenediamineHMDB
N1-(2-Aminoethyl)-1,2-ethanediamineHMDB
Texacure ea-20HMDB
Diethylenetriamine hydrochlorideHMDB
Diethylenetriamine diacetateHMDB
Diethylenetriamine trihydrofluorideHMDB
Diethylenetriamine monohydrochlorideHMDB
Chemical FormulaC4H13N3
Average Molecular Mass103.166 g/mol
Monoisotopic Mass103.111 g/mol
CAS Registry Number111-40-0
IUPAC Namebis(2-aminoethyl)amine
Traditional Namediethylenetriamine
SMILESNCCNCCN
InChI IdentifierInChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
InChI KeyRPNUMPOLZDHAAY-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-39 °C
Boiling Point207.1°C (404.8°F)
Solubility1000 mg/mL
Predicted Properties
PropertyValueSource
Water Solubility447 g/LALOGPS
logP-1.9ALOGPS
logP-1.8ChemAxon
logS0.64ALOGPS
pKa (Strongest Basic)9.93ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.59 m³·mol⁻¹ChemAxon
Polarizability12.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-001i-9000000000-e74fc78678b6657935e3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6900000000-ee4b21f3423629af268cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-19c38c6dc299c634e0afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2f0d433ab532f0554691View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-158248110dc833278826View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-8900000000-76bb41b596037f53416dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-d468672d40dbff65383cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-518ad354764979a905ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-62676e1d7feff65cf8a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-52b1e5664a3d4ac3140cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-9100000000-4de0218a9ab3ab80dd3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9000000000-ed83ed088c1ed53004a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-11fb74d41c0245c762d7View in MoNA
MSMass Spectrum (Electron Ionization)splash10-006x-9000000000-0fc51a6f7825d9086f2aView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031413
FooDB IDFDB003489
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDiethylenetriamine
Chemspider ID13835401
ChEBI ID30629
PubChem Compound ID8111
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSLink
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.