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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:59 UTC

Update Date

2023-02-21 17:20:31 UTC

HMDB ID

HMDB0031413

Secondary Accession Numbers

HMDB31413

Metabolite Identification

Common Name

Diethylenetriamine

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

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

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 Weight

103.1661

Monoisotopic Molecular Weight

103.110947431

IUPAC Name

bis(2-aminoethyl)amine

Traditional Name

diethylenetriamine

CAS Registry Number

111-40-0

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031413)
Cytoplasm (HMDB: HMDB0031413)

Source

Endogenous

Endogenous (HMDB: HMDB0031413)

Exogenous

Food

Food (HMDB: HMDB0031413)

Exogenous (HMDB: HMDB0031413)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0031413)

Manufacturing industry

Laboratory chemical

Laboratory chemical (HMDB: HMDB0031413)

Material processing agent

Coloring agent

Fluorescent agent

Diuretic (HMDB: HMDB0031413)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-39 °C	Not Available
Boiling Point	207.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1000 mg/mL	Not Available
LogP	-1.870 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	121.269	31661259
DarkChem	[M-H]-	115.459	31661259
DeepCCS	[M+H]+	123.508	30932474
DeepCCS	[M-H]-	121.562	30932474
DeepCCS	[M-2H]-	157.131	30932474
DeepCCS	[M+Na]+	131.672	30932474
AllCCS	[M+H]+	125.4	32859911
AllCCS	[M+H-H2O]+	121.2	32859911
AllCCS	[M+NH4]+	129.3	32859911
AllCCS	[M+Na]+	130.4	32859911
AllCCS	[M-H]-	126.0	32859911
AllCCS	[M+Na-2H]-	130.0	32859911
AllCCS	[M+HCOO]-	134.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethylenetriamine	NCCNCCN	1703.5	Standard polar	33892256
Diethylenetriamine	NCCNCCN	996.5	Standard non polar	33892256
Diethylenetriamine	NCCNCCN	1006.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diethylenetriamine,1TMS,isomer #1	C[Si](C)(C)NCCNCCN	1369.6	Semi standard non polar	33892256
Diethylenetriamine,1TMS,isomer #1	C[Si](C)(C)NCCNCCN	1225.0	Standard non polar	33892256
Diethylenetriamine,1TMS,isomer #2	C[Si](C)(C)N(CCN)CCN	1314.3	Semi standard non polar	33892256
Diethylenetriamine,1TMS,isomer #2	C[Si](C)(C)N(CCN)CCN	1280.1	Standard non polar	33892256
Diethylenetriamine,2TMS,isomer #1	C[Si](C)(C)NCCNCCN[Si](C)(C)C	1489.1	Semi standard non polar	33892256
Diethylenetriamine,2TMS,isomer #1	C[Si](C)(C)NCCNCCN[Si](C)(C)C	1438.9	Standard non polar	33892256
Diethylenetriamine,2TMS,isomer #2	C[Si](C)(C)N(CCNCCN)[Si](C)(C)C	1537.8	Semi standard non polar	33892256
Diethylenetriamine,2TMS,isomer #2	C[Si](C)(C)N(CCNCCN)[Si](C)(C)C	1513.2	Standard non polar	33892256
Diethylenetriamine,2TMS,isomer #3	C[Si](C)(C)NCCN(CCN)[Si](C)(C)C	1436.7	Semi standard non polar	33892256
Diethylenetriamine,2TMS,isomer #3	C[Si](C)(C)NCCN(CCN)[Si](C)(C)C	1520.0	Standard non polar	33892256
Diethylenetriamine,3TMS,isomer #1	C[Si](C)(C)NCCNCCN([Si](C)(C)C)[Si](C)(C)C	1637.8	Semi standard non polar	33892256
Diethylenetriamine,3TMS,isomer #1	C[Si](C)(C)NCCNCCN([Si](C)(C)C)[Si](C)(C)C	1679.7	Standard non polar	33892256
Diethylenetriamine,3TMS,isomer #2	C[Si](C)(C)NCCN(CCN[Si](C)(C)C)[Si](C)(C)C	1549.5	Semi standard non polar	33892256
Diethylenetriamine,3TMS,isomer #2	C[Si](C)(C)NCCN(CCN[Si](C)(C)C)[Si](C)(C)C	1734.7	Standard non polar	33892256
Diethylenetriamine,3TMS,isomer #3	C[Si](C)(C)N(CCN)CCN([Si](C)(C)C)[Si](C)(C)C	1630.9	Semi standard non polar	33892256
Diethylenetriamine,3TMS,isomer #3	C[Si](C)(C)N(CCN)CCN([Si](C)(C)C)[Si](C)(C)C	1733.1	Standard non polar	33892256
Diethylenetriamine,4TMS,isomer #1	C[Si](C)(C)N(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1817.7	Semi standard non polar	33892256
Diethylenetriamine,4TMS,isomer #1	C[Si](C)(C)N(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1920.8	Standard non polar	33892256
Diethylenetriamine,4TMS,isomer #2	C[Si](C)(C)NCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1765.6	Semi standard non polar	33892256
Diethylenetriamine,4TMS,isomer #2	C[Si](C)(C)NCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1885.2	Standard non polar	33892256
Diethylenetriamine,5TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C	1984.7	Semi standard non polar	33892256
Diethylenetriamine,5TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C	2056.0	Standard non polar	33892256
Diethylenetriamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCN	1527.5	Semi standard non polar	33892256
Diethylenetriamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCN	1454.0	Standard non polar	33892256
Diethylenetriamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)CCN	1504.8	Semi standard non polar	33892256
Diethylenetriamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)CCN	1482.6	Standard non polar	33892256
Diethylenetriamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCN[Si](C)(C)C(C)(C)C	1897.9	Semi standard non polar	33892256
Diethylenetriamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCN[Si](C)(C)C(C)(C)C	1842.1	Standard non polar	33892256
Diethylenetriamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNCCN)[Si](C)(C)C(C)(C)C	1930.9	Semi standard non polar	33892256
Diethylenetriamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNCCN)[Si](C)(C)C(C)(C)C	1901.4	Standard non polar	33892256
Diethylenetriamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(CCN)[Si](C)(C)C(C)(C)C	1882.7	Semi standard non polar	33892256
Diethylenetriamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(CCN)[Si](C)(C)C(C)(C)C	1916.5	Standard non polar	33892256
Diethylenetriamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2280.9	Semi standard non polar	33892256
Diethylenetriamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2253.8	Standard non polar	33892256
Diethylenetriamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2244.9	Semi standard non polar	33892256
Diethylenetriamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2268.9	Standard non polar	33892256
Diethylenetriamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2261.5	Semi standard non polar	33892256
Diethylenetriamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2270.0	Standard non polar	33892256
Diethylenetriamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.3	Semi standard non polar	33892256
Diethylenetriamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2615.8	Standard non polar	33892256
Diethylenetriamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2613.1	Semi standard non polar	33892256
Diethylenetriamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2585.5	Standard non polar	33892256
Diethylenetriamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.8	Semi standard non polar	33892256
Diethylenetriamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2851.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diethylenetriamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-e74fc78678b6657935e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethylenetriamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-006x-9000000000-0fc51a6f7825d9086f2a	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 10V, Positive-QTOF	splash10-0udi-6900000000-ee4b21f3423629af268c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 20V, Positive-QTOF	splash10-0006-9100000000-19c38c6dc299c634e0af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 40V, Positive-QTOF	splash10-0006-9000000000-2f0d433ab532f0554691	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 10V, Negative-QTOF	splash10-0udi-2900000000-158248110dc833278826	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 20V, Negative-QTOF	splash10-0udi-8900000000-76bb41b596037f53416d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 40V, Negative-QTOF	splash10-052f-9000000000-d468672d40dbff65383c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 10V, Negative-QTOF	splash10-0udi-1900000000-518ad354764979a905eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 20V, Negative-QTOF	splash10-0udi-2900000000-62676e1d7feff65cf8a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 40V, Negative-QTOF	splash10-052f-9000000000-52b1e5664a3d4ac3140c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 10V, Positive-QTOF	splash10-000l-9100000000-4de0218a9ab3ab80dd3e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 20V, Positive-QTOF	splash10-00dl-9000000000-ed83ed088c1ed53004a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethylenetriamine 40V, Positive-QTOF	splash10-0006-9000000000-11fb74d41c0245c762d7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003489

KNApSAcK ID

Not Available

Chemspider ID

13835401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diethylenetriamine

METLIN ID

Not Available

PubChem Compound

8111

PDB ID

Not Available

ChEBI ID

30629

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1238091

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:19033800 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Diethylenetriamine (HMDB0031413)

MOL for HMDB0031413 (Diethylenetriamine)

3D MOL for HMDB0031413 (Diethylenetriamine)

3D SDF for HMDB0031413 (Diethylenetriamine)

3D-SDF for HMDB0031413 (Diethylenetriamine)

PDB for HMDB0031413 (Diethylenetriamine)

3D PDB for HMDB0031413 (Diethylenetriamine)

SMILES for HMDB0031413 (Diethylenetriamine)

INCHI for HMDB0031413 (Diethylenetriamine)

Structure for HMDB0031413 (Diethylenetriamine)

3D Structure for HMDB0031413 (Diethylenetriamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra