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Showing metabocard for 1,2-Ethanediamine (HMDB0031225)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:43 UTC
Update Date2023-02-21 17:20:07 UTC
HMDB IDHMDB0031225
Secondary Accession Numbers
  • HMDB31225
Metabolite Identification
Common Name1,2-Ethanediamine
Description1,2-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
Data?1677000007
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031225 (1,2-Ethanediamine)


  Mrv0541 05061305492D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for HMDB0031225 (1,2-Ethanediamine)

HMDB0031225
     RDKit          3D
1,2-Ethanediamine
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.6104    0.4118   -0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.6661   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.2291    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    0.8404   -0.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    0.1173   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    1.3227   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -1.4575    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.1159   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.1372    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -1.1049    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    1.3585   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.3856   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0031225 (1,2-Ethanediamine)


  Mrv0541 05061305492D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031225

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCN

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

> <INCHI_KEY>
PIICEJLVQHRZGT-UHFFFAOYSA-N

> <FORMULA>
C2H8N2

> <MOLECULAR_WEIGHT>
60.0983

> <EXACT_MASS>
60.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.081672664327977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane-1,2-diamine

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.4224426739999998

> <ALOGPS_LOGS>
0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.686189055248613

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
17.8686

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylenediamine

> <JCHEM_VEBER_RULE>
0

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

HMDB0031225
     RDKit          3D
1,2-Ethanediamine
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.6104    0.4118   -0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.6661   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.2291    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    0.8404   -0.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    0.1173   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    1.3227   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -1.4575    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.1159   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.1372    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -1.1049    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    1.3585   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.3856   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0031225 (1,2-Ethanediamine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.850  -1.334   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031225 (1,2-Ethanediamine)

COMPND    HMDB0031225
HETATM    1  N1  UNL     1       1.610   0.412  -0.183  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.672  -0.666  -0.283  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.722  -0.229   0.113  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.217   0.840  -0.723  1.00  0.00           N  
HETATM    5  H1  UNL     1       2.532   0.117  -0.539  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.270   1.323  -0.528  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.981  -1.458   0.424  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.635  -1.116  -1.309  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.683   0.137   1.171  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.392  -1.105   0.052  1.00  0.00           H  
HETATM   11  H7  UNL     1      -1.933   1.358  -0.135  1.00  0.00           H  
HETATM   12  H8  UNL     1      -1.754   0.386  -1.518  1.00  0.00           H  
CONECT    1    2    5    6
CONECT    2    3    7    8
CONECT    3    4    9   10
CONECT    4   11   12
END
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SMILES for HMDB0031225 (1,2-Ethanediamine)

NCCN
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INCHI for HMDB0031225 (1,2-Ethanediamine)

InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
enChEBI
1,2-diamino-EthaanHMDB
1,2-diamino-EthanoHMDB
1,2-DiaminoaethanHMDB
1,2-DiaminoethaneHMDB, MeSH
1,2-Ethanediamine, homopolymerHMDB
1,2-Ethanediamine, hydrochloride (1:1)HMDB
1,2-Ethanediamine, monohydrochlorideHMDB
1,2-EthylenediamineHMDB
2-Aminoethylammonium chlorideHMDB
333-18-6 (Di-hydrochloride)HMDB
5700-49-2 (Di-hydriodide)HMDB
624-59-9 (Di-hydrobromide)HMDB
AethaldiaminHMDB
AethylenediaminHMDB
Algicode 106lHMDB
Amerstat 274HMDB
beta-AminoethylamineHMDB
DiaminoethaneHMDB
DimethylenediamineHMDB
ETHANE,1,2-diaminoHMDB
Ethane-1,2-diamineHMDB, MeSH
EthyleendiamineHMDB
EthylendiamineHMDB
Ethylene diamineHMDB
Ethylene-diamineHMDB
EthylenediamineHMDB
Ethylenediamine anhydrousHMDB
Ethylenediamine, 8ciHMDB
Ethylenediamine, piperazine polymerHMDB
H2NCH2CH2NH2HMDB
Ethylenediamine (1:1) sulfiteMeSH, HMDB
Ethylenediamine dihydroiodideMeSH, HMDB
Ethylenediamine dihydrochlorideMeSH, HMDB
Ethylenediamine dinitrateMeSH, HMDB
Ethylenediamine phosphateMeSH, HMDB
Ethylenediamine sulfateMeSH, HMDB
Ethylenediamine (1:1) sulfateMeSH, HMDB
Ethylenediamine conjugate acidMeSH, HMDB
Ethylenediamine monohydrochlorideMeSH, HMDB
EdamineMeSH, HMDB
Ethyl diamineMeSH, HMDB
Ethylenediamine dihydrobromideMeSH, HMDB
Ethylenediamine dihydrogen iodideMeSH, HMDB
Ethylenediamine hydrochlorideMeSH, HMDB
Ethylenediamine, 3H-labeled CPDMeSH, HMDB
1,2-EthanediamineChEBI
Chemical FormulaC2H8N2
Average Molecular Weight60.0983
Monoisotopic Molecular Weight60.068748266
IUPAC Nameethane-1,2-diamine
Traditional Nameethylenediamine
CAS Registry Number107-15-3
SMILES
NCCN
InChI Identifier
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
InChI KeyPIICEJLVQHRZGT-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point11 °CNot Available
Boiling Point117.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP-2.04Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility560 g/LALOGPS
logP-1.8ALOGPS
logP-1.4ChemAxon
logS0.97ALOGPS
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.87 m³·mol⁻¹ChemAxon
Polarizability7.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+108.57631661259
DarkChem[M-H]-102.58631661259
DeepCCS[M+H]+116.44430932474
DeepCCS[M-H]-114.54830932474
DeepCCS[M-2H]-149.95930932474
DeepCCS[M+Na]+124.43330932474
AllCCS[M+H]+120.732859911
AllCCS[M+H-H2O]+116.232859911
AllCCS[M+NH4]+125.032859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-139.732859911
AllCCS[M+Na-2H]-146.532859911
AllCCS[M+HCOO]-154.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 0.35 minutes32390414
Predicted by Siyang on May 30, 20227.383 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.21 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid397.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid385.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid310.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid67.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid228.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid135.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid233.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid219.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)929.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid501.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid490.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid200.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid320.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate806.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA599.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water328.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-EthanediamineNCCN1150.5Standard polar33892256
1,2-EthanediamineNCCN590.6Standard non polar33892256
1,2-EthanediamineNCCN636.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Ethanediamine,1TMS,isomer #1C[Si](C)(C)NCCN965.7Semi standard non polar33892256
1,2-Ethanediamine,1TMS,isomer #1C[Si](C)(C)NCCN898.5Standard non polar33892256
1,2-Ethanediamine,2TMS,isomer #1C[Si](C)(C)NCCN[Si](C)(C)C1108.2Semi standard non polar33892256
1,2-Ethanediamine,2TMS,isomer #1C[Si](C)(C)NCCN[Si](C)(C)C1114.6Standard non polar33892256
1,2-Ethanediamine,2TMS,isomer #2C[Si](C)(C)N(CCN)[Si](C)(C)C1190.7Semi standard non polar33892256
1,2-Ethanediamine,2TMS,isomer #2C[Si](C)(C)N(CCN)[Si](C)(C)C1202.6Standard non polar33892256
1,2-Ethanediamine,3TMS,isomer #1C[Si](C)(C)NCCN([Si](C)(C)C)[Si](C)(C)C1334.7Semi standard non polar33892256
1,2-Ethanediamine,3TMS,isomer #1C[Si](C)(C)NCCN([Si](C)(C)C)[Si](C)(C)C1365.5Standard non polar33892256
1,2-Ethanediamine,4TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1595.1Semi standard non polar33892256
1,2-Ethanediamine,4TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1587.3Standard non polar33892256
1,2-Ethanediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCN1155.9Semi standard non polar33892256
1,2-Ethanediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCN1140.9Standard non polar33892256
1,2-Ethanediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCN[Si](C)(C)C(C)(C)C1540.0Semi standard non polar33892256
1,2-Ethanediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCN[Si](C)(C)C(C)(C)C1500.8Standard non polar33892256
1,2-Ethanediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN)[Si](C)(C)C(C)(C)C1542.6Semi standard non polar33892256
1,2-Ethanediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN)[Si](C)(C)C(C)(C)C1561.8Standard non polar33892256
1,2-Ethanediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1960.3Semi standard non polar33892256
1,2-Ethanediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1942.2Standard non polar33892256
1,2-Ethanediamine,4TBDMS,isomer #1CC(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)C2342.5Semi standard non polar33892256
1,2-Ethanediamine,4TBDMS,isomer #1CC(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)C2325.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,2-Ethanediamine EI-B (Non-derivatized)splash10-001i-9000000000-7161cac69670b52ad6d82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2-Ethanediamine EI-B (Non-derivatized)splash10-001i-9000000000-7161cac69670b52ad6d82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-be1b3bae0b04dd47d3f22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0udi-9000000000-eea8b0eac54fc00ef1d72014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Positive-QTOFsplash10-03di-9000000000-422bce57d01a5c4b40da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Positive-QTOFsplash10-01ox-9000000000-2adab4e206e74c6e4cdd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Positive-QTOFsplash10-0006-9000000000-10122dff1e9e2c5162ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Negative-QTOFsplash10-0a4i-9000000000-185f0df78bd120a2a5752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Negative-QTOFsplash10-0a4i-9000000000-474231ecdf536795c15a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Negative-QTOFsplash10-052f-9000000000-91445cb26017bea533172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 10V, Negative-QTOFsplash10-0a4i-9000000000-268d8f24426d56d278382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 20V, Negative-QTOFsplash10-0a4i-9000000000-a0ca1f5037bdb751c6e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediamine 40V, Negative-QTOFsplash10-0006-9000000000-c17155690cadde11117d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003249
KNApSAcK IDNot Available
Chemspider ID13835550
KEGG Compound IDNot Available
BioCyc IDCPD-3682
BiGG IDNot Available
Wikipedia LinkEthylenediamine
METLIN IDNot Available
PubChem Compound3301
PDB IDNot Available
ChEBI ID30347
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1246261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. van den Berg WH, van Ketel WG: [Contact allergy to ethylenediamine]. Ned Tijdschr Geneeskd. 1983 Oct 1;127(40):1801-2. [PubMed:6226880 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .