Showing metabocard for Diethanolamine (MMDBc0000604)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:50:55 UTC
Update Date2022-08-31 06:10:17 UTC
Metabolite IDMMDBc0000604
Metabolite Identification
Common NameDiethanolamine
DescriptionDiethanolamine, often abbreviated as DEA, is an organic chemical compound which is both a secondary amine and a dialcohol. A dialcohol has two hydroxyl groups in its molecule. Like other amines, diethanolamine acts as a weak base. Diethanolamine is widely used in the preparation of diethanolamides and diethanolamine salts of long-chain fatty acids that are formulated into soaps and surfactants used in liquid laundry and dishwashing detergents, cosmetics, shampoos, and hair conditioners. Diethanolamine is also used in textile processing, in industrial gas purification to remove acid gases, as an anticorrosion agent in metalworking fluids, and in preparations of agricultural chemicals. Aqueous diethanolamine solutions are used as solvents for numerous drugs that are administered intravenously.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12406bd448>


  Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   24.3011  -10.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0142  -10.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1577  -10.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5867  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7287  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8721  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4432  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12406bd448>

HMDB0004437
     RDKit          3D
Diethanolamine
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.2071    0.8766    1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.2819    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.3378   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.3547    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.0990   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -0.6258   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    0.0244    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2842    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.9240   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.7358    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    1.3640   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.2405   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.3856    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -0.5429   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    1.0177   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.3063   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -1.7081    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.8881    1.0615 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12406bd448>


  Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   24.3011  -10.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0142  -10.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1577  -10.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5867  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7287  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8721  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4432  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000604

> <DATABASE_NAME>
MIME

> <SMILES>
OCCNCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

> <INCHI_KEY>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

> <FORMULA>
C4H11NO2

> <MOLECULAR_WEIGHT>
105.1356

> <EXACT_MASS>
105.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.631840007441813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.5730824956666665

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.903482663910026

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.300873044120795

> <JCHEM_PKA_STRONGEST_BASIC>
9.257814453689106

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
27.278

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethanolamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f12406bd448>

HMDB0004437
     RDKit          3D
Diethanolamine
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.2071    0.8766    1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.2819    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.3378   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.3547    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.0990   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -0.6258   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    0.0244    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2842    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.9240   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.7358    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    1.3640   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.2405   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.3856    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -0.5429   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    1.0177   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.3063   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -1.7081    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.8881    1.0615 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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PDB for #<Metabolite:0x00007f12406bd448>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      45.362 -18.831   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      37.360 -18.831   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      41.361 -19.601   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      44.029 -19.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.694 -19.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.695 -18.831   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.027 -18.831   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6    7                                                       
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    3    4                                                       
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f12406bd448>

COMPND    HMDB0004437
HETATM    1  O1  UNL     1       2.207   0.877   1.377  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.427   0.282   0.132  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.162   0.338  -0.700  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.089  -0.355   0.026  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.139  -0.099  -0.712  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.372  -0.626  -0.053  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.450   0.024   1.197  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.475   0.284   2.127  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.155   0.924  -0.400  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.757  -0.736   0.226  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.816   1.364  -0.863  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.367  -0.240  -1.621  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.300  -1.386   0.064  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.014  -0.543  -1.713  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.179   1.018  -0.821  1.00  0.00           H  
HETATM   16  H9  UNL     1      -3.298  -0.306  -0.614  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.390  -1.708   0.055  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.913   0.888   1.061  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7   18
END
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SMILES for #<Metabolite:0x00007f12406bd448>

OCCNCCO
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INCHI for #<Metabolite:0x00007f12406bd448>

InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
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Synonyms
ValueSource
Bis-(2-hydroxy-ethyl)-amineChEBI
DiolamineChEBI
H2dEaChEBI
N,N-Di(hydroxyethyl)amineChEBI
2,2'-DihydroxydiethylamineHMDB
2,2'-IminobisHMDB
2,2'-IminobisethanolHMDB
2,2'-Iminodi-1-ethanolHMDB
2,2'-IminodiethanolHMDB
2,2'IminobisethanolHMDB
2-(2-Hydroxyethylamino)ethanolHMDB
2-[(2-Hydroxyethyl)amino]ethanolHMDB
Aliphatic amineHMDB
Bis(2-hydroxyethyl)amineHMDB
Bis(2-hydroxyethyl)tallow amine oxideHMDB
Bis(hydroxyethyl)amineHMDB
Bis-2-hydroxyethylamineHMDB
DEAHMDB
Di(2-hydroxyethyl)amineHMDB
Di(beta-hydroxyethyl)amineHMDB
DiaethanolaminHMDB
DiethanolaminHMDB
DiethylolamineHMDB
IminodiethanolHMDB
N,N'-IminodiethanolHMDB
N,N-Bis(2-hydroxyethyl)amineHMDB
N,N-DiethanolamineHMDB
Di(β-hydroxyethyl)amineHMDB
DiethanolamineHMDB
N,N-Di(2-hydroxyethyl)amineHMDB
Molecular FormulaC4H11NO2
Average Mass105.1356
Monoisotopic Mass105.078978601
IUPAC Name2-[(2-hydroxyethyl)amino]ethan-1-ol
Traditional Namediethanolamine
CAS Registry NumberNot Available
SMILES
OCCNCCO
InChI Identifier
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
InChI KeyZBCBWPMODOFKDW-UHFFFAOYSA-N