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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:43 UTC

Update Date

2023-02-21 17:20:07 UTC

HMDB ID

HMDB0031225

Secondary Accession Numbers

HMDB31225

Metabolite Identification

Common Name

1,2-Ethanediamine

Description

1,2-Ethanediamine, also known as en, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review a significant number of articles have been published on 1,2-Ethanediamine.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
en	ChEBI
1,2-diamino-Ethaan	HMDB
1,2-diamino-Ethano	HMDB
1,2-Diaminoaethan	HMDB
1,2-Diaminoethane	HMDB, MeSH
1,2-Ethanediamine, homopolymer	HMDB
1,2-Ethanediamine, hydrochloride (1:1)	HMDB
1,2-Ethanediamine, monohydrochloride	HMDB
1,2-Ethylenediamine	HMDB
2-Aminoethylammonium chloride	HMDB
333-18-6 (Di-hydrochloride)	HMDB
5700-49-2 (Di-hydriodide)	HMDB
624-59-9 (Di-hydrobromide)	HMDB
Aethaldiamin	HMDB
Aethylenediamin	HMDB
Algicode 106l	HMDB
Amerstat 274	HMDB
beta-Aminoethylamine	HMDB
Diaminoethane	HMDB
Dimethylenediamine	HMDB
ETHANE,1,2-diamino	HMDB
Ethane-1,2-diamine	HMDB, MeSH
Ethyleendiamine	HMDB
Ethylendiamine	HMDB
Ethylene diamine	HMDB
Ethylene-diamine	HMDB
Ethylenediamine	HMDB
Ethylenediamine anhydrous	HMDB
Ethylenediamine, 8ci	HMDB
Ethylenediamine, piperazine polymer	HMDB
H2NCH2CH2NH2	HMDB
Ethylenediamine (1:1) sulfite	MeSH, HMDB
Ethylenediamine dihydroiodide	MeSH, HMDB
Ethylenediamine dihydrochloride	MeSH, HMDB
Ethylenediamine dinitrate	MeSH, HMDB
Ethylenediamine phosphate	MeSH, HMDB
Ethylenediamine sulfate	MeSH, HMDB
Ethylenediamine (1:1) sulfate	MeSH, HMDB
Ethylenediamine conjugate acid	MeSH, HMDB
Ethylenediamine monohydrochloride	MeSH, HMDB
Edamine	MeSH, HMDB
Ethyl diamine	MeSH, HMDB
Ethylenediamine dihydrobromide	MeSH, HMDB
Ethylenediamine dihydrogen iodide	MeSH, HMDB
Ethylenediamine hydrochloride	MeSH, HMDB
Ethylenediamine, 3H-labeled CPD	MeSH, HMDB
1,2-Ethanediamine	ChEBI

Chemical Formula

C₂H₈N₂

Average Molecular Weight

60.0983

Monoisotopic Molecular Weight

60.068748266

IUPAC Name

ethane-1,2-diamine

Traditional Name

ethylenediamine

CAS Registry Number

107-15-3

SMILES

NCCN

InChI Identifier

InChI=1S/C2H8N2/c3-1-2-4/h1-4H2

InChI Key

PIICEJLVQHRZGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane-alpha,omega-diamine (CHEBI:30347 )
an amine (CPD-3682 )

Ontology

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	11 °C	Not Available
Boiling Point	117.00 to 118.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1000 mg/mL	Not Available
LogP	-2.04	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	560 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.4	ChemAxon
logS	0.97	ALOGPS
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.87 m³·mol⁻¹	ChemAxon
Polarizability	7.08 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]+	108.576	31661259
DarkChem	[M-H]-	102.586	31661259
DeepCCS	[M+H]+	116.444	30932474
DeepCCS	[M-H]-	114.548	30932474
DeepCCS	[M-2H]-	149.959	30932474
DeepCCS	[M+Na]+	124.433	30932474
AllCCS	[M+H]+	120.7	32859911
AllCCS	[M+H-H2O]+	116.2	32859911
AllCCS	[M+NH4]+	125.0	32859911
AllCCS	[M+Na]+	126.2	32859911
AllCCS	[M-H]-	139.7	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	154.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Ethanediamine	NCCN	1150.5	Standard polar	33892256
1,2-Ethanediamine	NCCN	590.6	Standard non polar	33892256
1,2-Ethanediamine	NCCN	636.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Ethanediamine,1TMS,isomer #1	C[Si](C)(C)NCCN	965.7	Semi standard non polar	33892256
1,2-Ethanediamine,1TMS,isomer #1	C[Si](C)(C)NCCN	898.5	Standard non polar	33892256
1,2-Ethanediamine,2TMS,isomer #1	C[Si](C)(C)NCCN[Si](C)(C)C	1108.2	Semi standard non polar	33892256
1,2-Ethanediamine,2TMS,isomer #1	C[Si](C)(C)NCCN[Si](C)(C)C	1114.6	Standard non polar	33892256
1,2-Ethanediamine,2TMS,isomer #2	C[Si](C)(C)N(CCN)[Si](C)(C)C	1190.7	Semi standard non polar	33892256
1,2-Ethanediamine,2TMS,isomer #2	C[Si](C)(C)N(CCN)[Si](C)(C)C	1202.6	Standard non polar	33892256
1,2-Ethanediamine,3TMS,isomer #1	C[Si](C)(C)NCCN([Si](C)(C)C)[Si](C)(C)C	1334.7	Semi standard non polar	33892256
1,2-Ethanediamine,3TMS,isomer #1	C[Si](C)(C)NCCN([Si](C)(C)C)[Si](C)(C)C	1365.5	Standard non polar	33892256
1,2-Ethanediamine,4TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1595.1	Semi standard non polar	33892256
1,2-Ethanediamine,4TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1587.3	Standard non polar	33892256
1,2-Ethanediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCN	1155.9	Semi standard non polar	33892256
1,2-Ethanediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCN	1140.9	Standard non polar	33892256
1,2-Ethanediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCN[Si](C)(C)C(C)(C)C	1540.0	Semi standard non polar	33892256
1,2-Ethanediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCN[Si](C)(C)C(C)(C)C	1500.8	Standard non polar	33892256
1,2-Ethanediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)[Si](C)(C)C(C)(C)C	1542.6	Semi standard non polar	33892256
1,2-Ethanediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)[Si](C)(C)C(C)(C)C	1561.8	Standard non polar	33892256
1,2-Ethanediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1960.3	Semi standard non polar	33892256
1,2-Ethanediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1942.2	Standard non polar	33892256
1,2-Ethanediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2342.5	Semi standard non polar	33892256
1,2-Ethanediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2325.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,2-Ethanediamine EI-B (Non-derivatized)	splash10-001i-9000000000-7161cac69670b52ad6d8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2-Ethanediamine EI-B (Non-derivatized)	splash10-001i-9000000000-7161cac69670b52ad6d8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Ethanediamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-be1b3bae0b04dd47d3f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Ethanediamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-9000000000-eea8b0eac54fc00ef1d7	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 - 1,2-Ethanediamine 10V, Positive-QTOF	splash10-03di-9000000000-422bce57d01a5c4b40da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Positive-QTOF	splash10-01ox-9000000000-2adab4e206e74c6e4cdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Positive-QTOF	splash10-0006-9000000000-10122dff1e9e2c5162ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Negative-QTOF	splash10-0a4i-9000000000-185f0df78bd120a2a575	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Negative-QTOF	splash10-0a4i-9000000000-474231ecdf536795c15a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Negative-QTOF	splash10-052f-9000000000-91445cb26017bea53317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Positive-QTOF	splash10-0006-9000000000-9cf36baccac69593c69f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Positive-QTOF	splash10-0006-9000000000-9cf36baccac69593c69f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Positive-QTOF	splash10-0006-9000000000-9cf36baccac69593c69f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Negative-QTOF	splash10-0a4i-9000000000-268d8f24426d56d27838	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Negative-QTOF	splash10-0a4i-9000000000-a0ca1f5037bdb751c6e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Negative-QTOF	splash10-0006-9000000000-c17155690cadde11117d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB003249

KNApSAcK ID

Not Available

Chemspider ID

13835550

KEGG Compound ID

Not Available

BioCyc ID

CPD-3682

BiGG ID

Not Available

Wikipedia Link

Ethylenediamine

METLIN ID

Not Available

PubChem Compound

3301

PDB ID

Not Available

ChEBI ID

30347

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1246261

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Downie C, Mao JG, Guloy AM: Synthesis and structure of [K(+)-(2,2)diaza-[18]-crown-6][K3Ge9]-2ethylenediamine: stabilization of the two-dimensional layer (2)(infinity)[K3Ge9(1-)]. Inorg Chem. 2001 Aug 27;40(18):4721-5. [PubMed:11511221 ]
Zhao J, Shi D, Chen L, Li Y, Ma P, Wang J, Niu J: Novel polyoxometalate hybrids consisting of copper-lanthanide heterometallic/lanthanide germanotungstate fragments. Dalton Trans. 2012 Sep 21;41(35):10740-51. doi: 10.1039/c2dt30949a. Epub 2012 Jul 31. [PubMed:22850981 ]
Mong TK, Niu A, Chow HF, Wu C, Li L, Chen R: Beta-alanine-based dendritic beta-peptides: dendrimers possessing unusually strong binding ability towards protic solvents and their self-assembly into nanoscale aggregates through hydrogen-bond interactions. Chemistry. 2001 Feb 2;7(3):686-99. [PubMed:11261667 ]
van den Berg WH, van Ketel WG: [Contact allergy to ethylenediamine]. Ned Tijdschr Geneeskd. 1983 Oct 1;127(40):1801-2. [PubMed:6226880 ]
Vasileva N, Iotov V, Ivanov Y, Godjevargova T, Kotia N: Immobilization of beta-galactosidase on modified polypropilene membranes. Int J Biol Macromol. 2012 Dec;51(5):710-9. doi: 10.1016/j.ijbiomac.2012.07.032. Epub 2012 Aug 16. [PubMed:22922114 ]
Shehata MR, Shoukry MM, Osman AA, AbedelKarim AT: Speciation studies on the complex formation reactions of [Pd(N,N-diethyl-ethylendiamine)(H2O)2]2+ with some bio-relevant ligands and displacement reaction by mercaptoethylamine. Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1226-33. doi: 10.1016/j.saa.2011.04.047. Epub 2011 May 10. [PubMed:21640642 ]
Sokolova TV, Maslov MA, Serebrennikova GA: [Synthesis of cationic amphiphiles on the basis of deoxycholic acid]. Bioorg Khim. 2004 Sep-Oct;30(5):531-6. [PubMed:15562975 ]
Sawada S, Yaegashi T, Furuta T, Yokokura T, Miyasaka T: Chemical modification of an antitumor alkaloid, 20(S)-camptothecin: E-lactone ring-modified water-soluble derivatives of 7-ethylcamptothecin. Chem Pharm Bull (Tokyo). 1993 Feb;41(2):310-3. [PubMed:8500199 ]
Misirlic Dencic S, Poljarevic J, Vilimanovich U, Bogdanovic A, Isakovic AJ, Kravic Stevovic T, Dulovic M, Zogovic N, Isakovic AM, Grguric-Sipka S, Bumbasirevic V, Sabo T, Trajkovic V, Markovic I: Cyclohexyl analogues of ethylenediamine dipropanoic acid induce caspase-independent mitochondrial apoptosis in human leukemic cells. Chem Res Toxicol. 2012 Apr 16;25(4):931-9. doi: 10.1021/tx3000329. Epub 2012 Mar 22. [PubMed:22401584 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,2-Ethanediamine (HMDB0031225)

MOL for HMDB0031225 (1,2-Ethanediamine)

3D MOL for HMDB0031225 (1,2-Ethanediamine)

3D SDF for HMDB0031225 (1,2-Ethanediamine)

3D-SDF for HMDB0031225 (1,2-Ethanediamine)

PDB for HMDB0031225 (1,2-Ethanediamine)

3D PDB for HMDB0031225 (1,2-Ethanediamine)

SMILES for HMDB0031225 (1,2-Ethanediamine)

INCHI for HMDB0031225 (1,2-Ethanediamine)

Structure for HMDB0031225 (1,2-Ethanediamine)

3D Structure for HMDB0031225 (1,2-Ethanediamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra