Showing metabocard for Ethylenediamine (MMDBc0030130)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:55:05 UTC
Update Date2022-08-31 17:39:56 UTC
Metabolite IDMMDBc0030130
Metabolite Identification
Common NameEthylenediamine
DescriptionEthylenediamine (abbreviated as en when a ligand) is the organic compound with the formula C2H4(NH2)2. This colorless liquid with an ammonia-like odor is a strongly basic amine. It is a widely used building block in chemical synthesis, with approximately 500,000,000 kg being produced in 1998.In terms of quantities produced, ethylenediamine is the most significant diamine (aside from diaminohexane, which is a precursor to Nylon 6-6). Related derivatives of ethylenediamine include tetramethylethylenediamine, abbreviated (TMEDA), (CH3)2N-CH2CH2-N(CH3)2 and tetraethylethylenediamine, abbreviated (TEEDA), (C2H5)2N-CH2CH2-N(C2H5)2The bleaching activator tetraacetylethylenediamine is generated from ethylenediamine. The derivative N,N-ethylenebis(stearamide) (EBS) is a commercially significant mold-release agent and a surfactant in gasoline and motor oil."
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005645c896c1c0>

Structure #1
  Mrv0541 02241207092D          

  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  3  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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  1   3   1
M  END
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3D MOL for #<Metabolite:0x00005645c896c1c0>

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3D SDF for #<Metabolite:0x00005645c896c1c0>
Structure #1
  Mrv0541 02241207092D          

  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  3  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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
MMDBc0030130

> <DATABASE_NAME>
MIME

> <SMILES>
NCC[NH3+]

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

> <INCHI_KEY>
PIICEJLVQHRZGT-UHFFFAOYSA-O

> <FORMULA>
C2H9N2

> <MOLECULAR_WEIGHT>
61.1063

> <EXACT_MASS>
61.076573298

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.423448222875688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-aminium

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-1.4224426739999998

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.686189055248613

> <JCHEM_POLAR_SURFACE_AREA>
53.66

> <JCHEM_REFRACTIVITY>
29.161400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethanaminium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c896c1c0>
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PDB for #<Metabolite:0x00005645c896c1c0>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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+1
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 #<Metabolite:0x00005645c896c1c0>
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SMILES for #<Metabolite:0x00005645c896c1c0>
NCC[NH3+]
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INCHI for #<Metabolite:0x00005645c896c1c0>
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2/p+1
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SynonymsNot Available
Molecular FormulaC2H9N2
Average Mass61.1063
Monoisotopic Mass61.076573298
IUPAC Name2-aminoethan-1-aminium
Traditional Name2-aminoethanaminium
CAS Registry Number333-18-6
SMILES
NCC[NH3+]
InChI Identifier
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2/p+1
InChI KeyPIICEJLVQHRZGT-UHFFFAOYSA-O