Showing metabocard for Triethanolamine (MMDBc0030362)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:19 UTC
Update Date2024-09-27 22:58:53 UTC
Metabolite IDMMDBc0030362
Metabolite Identification
Common NameTriethanolamine
DescriptionTriethanolamine, often abbreviated as TEA, is an organic compound that is both a tertiary amine and a triol. A triol is a molecule with three alcohol groups. Like other amines, triethanolamine is a strong base. Triethanolamine can also be abbreviated as TEOA, which can help to distinguish it from triethylamine. It is a colourless compound although samples may appear yellow because of impurities.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46c7f0a040>


  Mrv1652305271900312D          

 10  9  0  0  0  0            999 V2000
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46c7f0a040>

HMDB0032538
     RDKit          3D
Triethanolamine
 25 24  0  0  0  0  0  0  0  0999 V2000
    2.8031    0.0456   -0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.9816    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    0.3648    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.1786    0.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -1.3108   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -2.0059   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -2.3982    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.8211   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.4754    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    2.4781    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.2223   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.3034    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    1.9134   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    1.1122    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.4559    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.0806   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -2.0414    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -2.8958   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.3379   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -3.3737    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    1.6654   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.5492   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    0.6801    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    1.8158    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.0948   -0.5094 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
  4  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46c7f0a040>


  Mrv1652305271900312D          

 10  9  0  0  0  0            999 V2000
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030362

> <DATABASE_NAME>
MIME

> <SMILES>
OCCN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <INCHI_KEY>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <FORMULA>
C6H15NO3

> <MOLECULAR_WEIGHT>
149.1882

> <EXACT_MASS>
149.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.377970748380932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-1.8801365703333337

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.592488438551062

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115809304716329

> <JCHEM_PKA_STRONGEST_BASIC>
8.439073054943169

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
38.864999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethanolamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f46c7f0a040>

HMDB0032538
     RDKit          3D
Triethanolamine
 25 24  0  0  0  0  0  0  0  0999 V2000
    2.8031    0.0456   -0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.9816    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    0.3648    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -0.1786    0.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -1.3108   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -2.0059   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -2.3982    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.8211   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.4754    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    2.4781    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.2223   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.3034    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    1.9134   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    1.1122    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.4559    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.0806   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -2.0414    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -2.8958   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.3379   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -3.3737    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    1.6654   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.5492   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    0.6801    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    1.8158    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.0948   -0.5094 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
  4  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
M  END
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PDB for #<Metabolite:0x00007f46c7f0a040>

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  C   UNK     0       1.334  -1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   0.357   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.667  -3.493   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001   3.437   0.000  0.00  0.00           O+0
CONECT    1    4    7                                                       
CONECT    2    5    7                                                       
CONECT    3    6    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f46c7f0a040>

COMPND    HMDB0032538
HETATM    1  O1  UNL     1       2.803   0.046  -0.549  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.227   0.982   0.322  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.145   0.365   1.155  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.046  -0.179   0.408  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.324  -1.311  -0.378  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.976  -2.006  -0.792  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.666  -2.398   0.374  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.788   0.821  -0.177  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.632   1.475   0.916  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.456   2.478   0.375  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.708  -0.222  -0.222  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.038   1.303   1.034  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.930   1.913  -0.214  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.771   1.112   1.865  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.599  -0.456   1.732  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.830  -1.081  -1.350  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.920  -2.041   0.174  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.783  -2.896  -1.433  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.619  -1.338  -1.348  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.802  -3.374   0.300  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.094   1.665  -0.541  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.386   0.549  -1.026  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.327   0.680   1.357  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.045   1.816   1.774  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.767   2.095  -0.509  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    8
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   25
END
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SMILES for #<Metabolite:0x00007f46c7f0a040>

OCCN(CCO)CCO
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INCHI for #<Metabolite:0x00007f46c7f0a040>

InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
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Synonyms
ValueSource
2,2',2''-NITRILOTRIETHANOLChEBI
2,2',2''-Nitrilotris(ethanol)ChEBI
H3TeaChEBI
N(CH2CH2OH)3ChEBI
Nitrilo-2,2',2''-triethanolChEBI
NitrilotriethanolChEBI
TEAChEBI
Tris(2-hydroxyethyl)amineChEBI
Tris(beta-hydroxyethyl)amineChEBI
TrolamineChEBI
MobisyKegg
Tris(b-hydroxyethyl)amineGenerator
Tris(β-hydroxyethyl)amineGenerator
2,2', 2''-NitrilotriethanolHMDB
2,2',2"-nitrilotriethanolHMDB
2,2',2''-Nitrilotri-ethanolHMDB
2,2',2''-Nitrilotris-ethanolHMDB
2,2',2''-NitrilotrisethanolHMDB
2,2',2''-Nitrilotris[ethanol]HMDB
2,2',2''-Trihydroxy-triethylamineHMDB
2,2',2''-TrihydroxytriethylamineHMDB
2,2',2'-NitrilotriethanolHMDB
2,2',2'-Nitrilotris-ethanolHMDB
2,2',2-NitrilotriethanolHMDB
2,2',2-Nitrilotris(ethanol)HMDB
2,2',2Quot -nitrilotriethanolHMDB
2,2'2''-Nitrilotris-ethanolHMDB
2,2,2-NitrilotriethanolHMDB
637-39-8 (Unspecified hydrochloride)HMDB
7376-31-0 (Unspecified sulfate salt)HMDB
7376-31-0 (Unspecified sulphate salt)HMDB
AlkanoHMDB
Alkanolamine 244HMDB
BTBHMDB
CerumenexHMDB
DaltogenHMDB
Ethanol, 2,2',2''-nitrilotris-, homopolymerHMDB
MobisylHMDB
Nitrilo-2,2',2quot -triethanolHMDB
Nitrilotris(ethanol)HMDB
Poly(triethanolamine) etherHMDB
Sodium isaHMDB
SterolamideHMDB
Sting-killHMDB
Tea (amino alcohol)HMDB
TEOAHMDB
Thiofaco T-35HMDB
Tri(hydroxyethyl)amineHMDB
Triaethanolamin-NGHMDB
TriethanolaminHMDB
Triethanolamin-NGHMDB
Triethanolamine condensate polymerHMDB
Triethanolamine homopolymerHMDB
TriethylolamineHMDB
TrihydroxyethylamineHMDB
TrihydroxytriethylamineHMDB
Tris(2-hydroxyethyl) amineHMDB
Tris(beta -hydroxyethyl)amineHMDB
Tris(hydroxyethyl)amineHMDB
TrolaHMDB
Trolamine (NF)HMDB
Triethanolamine acetateHMDB
Triethanolamine hydrochlorideHMDB
Triethanolamine iodohydrateHMDB
Triethanolamine sulfateHMDB
Triethanolamine citrateHMDB
Triethanolamine titanium saltHMDB
Triethanolamine citrate (1:1)HMDB
Triethanolamine maleateHMDB
Triethanolamine phosphateHMDB
Triethanolamine tartrate (1:1), (R-(r*,r*))-isomerHMDB
Triethanolammonium chlorideHMDB
Triethanolamine copper saltHMDB
Triethanolamine sulfate (2:1)HMDB
Triethanolamine sulfite (1:1)HMDB
Molecular FormulaC6H15NO3
Average Mass149.1882
Monoisotopic Mass149.105193351
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethan-1-ol
Traditional Nametriethanolamine
CAS Registry Number102-71-6
SMILES
OCCN(CCO)CCO
InChI Identifier
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
InChI KeyGSEJCLTVZPLZKY-UHFFFAOYSA-N