Diethylenetriamine (T3D4901)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (1)XML
Targets (1)
Record Information
Version2.0
Creation Date2014-09-11 05:21:30 UTC
Update Date2014-12-24 20:26:59 UTC
Accession NumberT3D4901
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.
Compound Type
  • Amine
  • Food Additive
  • Food Toxin
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Organic Compound
  • Solvent
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
(aminoethyl)ethanediamine
1,4,7-Triazaheptane
1,5-Diamino-3-azapentane
2, 2'-Diaminodiethylamine
2,2'-Diamino-Diethylamine
2,2'-Diaminodiethylamine
2,2'-Iminobis(ethanamine)
2,2'-Iminobis-Ethylamine
2,2'-Iminobisethylamine
2,2'-Iminodi(ethylamine)
2,2'-Iminodiethylamine
2,2-Iminodiethylamine
2-(2-Aminoethylamino)ethylamine
3-Aza-1,5-diaminopentane
3-Aza-1,5-pentanediamine
3-Azapentane-1,5-diamine
Aminoethylethandiamine
Ancamine deta
Barsamide 115
beta ,beta '-diaminodiethylamine
Bis(2-amino-ethyl)-amine
Bis(2-aminoethyl)amine
Bis(beta-aminoethyl)amine
Bis[beta -aminoethyl]amine
ChS-P 1
DETA
Di(2-aminoethyl)amine
DIEN
Diethylene triamine
Diethylenetriamine adduct
Epicure t
Imino-bis-ethylamine
N,N-Bis(2-aminoethyl)amine
N-(2-Aminoethyl)-1,2-Ethanediamine
N-(2-Aminoethyl)-1,2-ethanediamine, 9CI
N-(2-Aminoethyl)-Ethylenediamine
N-(2-Aminoethyl)ethane-1,2-diamine
N-(2-Aminoethyl)ethylenediamine
N1-(2-aminoethyl)-1,2-Ethanediamine
Texacure EA-20
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 KeyInChIKey=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.
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
LogPNot Available
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 KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-e74fc78678b6657935e32017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6900000000-ee4b21f3423629af268c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-19c38c6dc299c634e0af2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2f0d433ab532f05546912016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-158248110dc8332788262016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-8900000000-76bb41b596037f53416d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-d468672d40dbff65383c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-518ad354764979a905eb2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-62676e1d7feff65cf8a42021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-52b1e5664a3d4ac3140c2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-9100000000-4de0218a9ab3ab80dd3e2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9000000000-ed83ed088c1ed53004a52021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-11fb74d41c0245c762d72021-09-25View Spectrum
MSMass Spectrum (Electron Ionization)splash10-006x-9000000000-0fc51a6f7825d9086f2a2014-09-20View Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not Available2014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not Available2014-09-23View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not Available2021-09-30View Spectrum
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
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB31413
PubChem Compound ID8111
ChEMBL IDNot Available
ChemSpider ID13835401
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI ID30629
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkDiethylenetriamine
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. [19033800 ]
  2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

Target Details
1. Androgen receptor
General Function:
Zinc ion binding
Specific Function:
Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3.
Gene Name:
AR
Uniprot ID:
P10275
Molecular Weight:
98987.9 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC502.72 uMTox21_AR_BLA_Agonist_ratioTox21/NCGC
AC500.456 uMTox21_AR_LUC_MDAKB2_AgonistTox21/NCGC
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]