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Showing metabocard for Triethanolamine (HMDB0032538)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:21 UTC
Update Date2023-02-21 17:22:18 UTC
HMDB IDHMDB0032538
Secondary Accession Numbers
  • HMDB32538
Metabolite Identification
Common NameTriethanolamine
DescriptionTriethanolamine, also known as H3TEA or trolamine, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. A 2009 study stated that patch test reactions reveal a slight irritant potential instead of a true allergic response in several cases, and also indicated the risk of skin sensitization to TEOA seems to be very low. Triethanolamine is a drug. Triethanolamine is a potentially toxic compound. Triethanolamine aka Trolamine (abbr. as TEOA to distinguish it from TEA which is for triethylamine) is a viscous organic compound that is both a tertiary amine and a triol. TEOA is used to provide a sensitivity boost to silver-halide-based holograms, and also as a swelling agent to color shift holograms. Approximately 150,000 tonnes were produced in 1999.
Structure
Data?1677000138
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032538 (Triethanolamine)


  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 HMDB0032538 (Triethanolamine)

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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3D SDF for HMDB0032538 (Triethanolamine)


  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>
HMDB0032538

> <DATABASE_NAME>
hmdb

> <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 HMDB0032538 (Triethanolamine)

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 HMDB0032538 (Triethanolamine)

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 HMDB0032538 (Triethanolamine)

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 HMDB0032538 (Triethanolamine)

OCCN(CCO)CCO
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INCHI for HMDB0032538 (Triethanolamine)

InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
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
Chemical FormulaC6H15NO3
Average Molecular Weight149.1882
Monoisotopic Molecular Weight149.105193351
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point20.5 °CNot Available
Boiling Point335.40 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP-1.00Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility497 g/LALOGPS
logP-1.4ALOGPS
logP-1.9ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.93 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity38.86 m³·mol⁻¹ChemAxon
Polarizability16.38 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]+131.16231661259
DarkChem[M-H]-127.22131661259
DeepCCS[M+H]+132.27530932474
DeepCCS[M-H]-129.34530932474
DeepCCS[M-2H]-166.02330932474
DeepCCS[M+Na]+141.06430932474
AllCCS[M+H]+134.432859911
AllCCS[M+H-H2O]+130.532859911
AllCCS[M+NH4]+137.932859911
AllCCS[M+Na]+139.032859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-137.132859911

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. Predicted by Afia on May 17, 2022.0.88 minutes32390414
Predicted by Siyang on May 30, 20229.2575 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.51 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid403.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid364.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid285.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid42.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid293.4 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 Acid230.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)943.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid599.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid600.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid277.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate802.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA622.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water345.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TriethanolamineOCCN(CCO)CCO2380.5Standard polar33892256
TriethanolamineOCCN(CCO)CCO1445.6Standard non polar33892256
TriethanolamineOCCN(CCO)CCO1409.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Triethanolamine,1TMS,isomer #1C[Si](C)(C)OCCN(CCO)CCO1494.9Semi standard non polar33892256
Triethanolamine,2TMS,isomer #1C[Si](C)(C)OCCN(CCO)CCO[Si](C)(C)C1558.2Semi standard non polar33892256
Triethanolamine,3TMS,isomer #1C[Si](C)(C)OCCN(CCO[Si](C)(C)C)CCO[Si](C)(C)C1649.1Semi standard non polar33892256
Triethanolamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(CCO)CCO1720.2Semi standard non polar33892256
Triethanolamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(CCO)CCO[Si](C)(C)C(C)(C)C2017.3Semi standard non polar33892256
Triethanolamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C2315.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Triethanolamine GC-MS (3 TMS)splash10-03di-1970000000-1cdc1ba11e5a386f13522014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Triethanolamine EI-B (Non-derivatized)splash10-014i-9800000000-98de38ceda39aaf45b222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Triethanolamine GC-MS (Non-derivatized)splash10-03di-1970000000-1cdc1ba11e5a386f13522017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triethanolamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-015j-8900000000-5fc1298b8ec2e7f10e7c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triethanolamine GC-MS (3 TMS) - 70eV, Positivesplash10-0ir0-6391000000-838d443b02ca677fd1e62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triethanolamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triethanolamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-066r-9400000000-4742c6b283ff3c63f5cf2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine LC-ESI-QQ , positive-QTOFsplash10-0udi-0900000000-0c50692a60886d3a98422017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine LC-ESI-QQ , positive-QTOFsplash10-0ue9-3900000000-2610bf9e1d6b422b25812017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine LC-ESI-QQ , positive-QTOFsplash10-00di-9100000000-ad4771662a2213681b1c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine LC-ESI-QQ , positive-QTOFsplash10-00dl-9000000000-3099cf0c685e5aa6736f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine LC-ESI-QQ , positive-QTOFsplash10-006w-9000000000-d387d0ee743aefe8efec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine LC-ESI-QTOF , positive-QTOFsplash10-0ue9-4900000000-a63f8f03a9f4f6fe4fd52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 30V, Positive-QTOFsplash10-006w-9000000000-91c4f38d178bece0a2152021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 40V, Positive-QTOFsplash10-0005-9000000000-1ec559c373553cf9e6822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 30V, Positive-QTOFsplash10-0006-9000000000-d753303481ced16e93062021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 0V, Positive-QTOFsplash10-0udi-0900000000-1261e0cc2f3543cd41452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 10V, Positive-QTOFsplash10-0udi-1900000000-f63e326d732966e5f5cc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 0V, Positive-QTOFsplash10-0udi-0900000000-8775afda0458474bd80c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 10V, Positive-QTOFsplash10-0udi-0900000000-0050f6f0702985876af32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 30V, Positive-QTOFsplash10-006w-9000000000-2f6d85672905dba735bd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 20V, Positive-QTOFsplash10-00dr-9200000000-5d9dbc3748ba565473772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Triethanolamine 10V, Positive-QTOFsplash10-0udi-2900000000-b8d1e629bb99e801b6c32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 10V, Positive-QTOFsplash10-0udi-0900000000-ca2aa12d755f3b3701372015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 20V, Positive-QTOFsplash10-0ue9-1900000000-2b587564dc84bdc0bc332015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 40V, Positive-QTOFsplash10-01pa-9300000000-57766f4027077ecafb7e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 10V, Negative-QTOFsplash10-0002-0900000000-b274020e58b6ef8d982c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 20V, Negative-QTOFsplash10-0002-1900000000-c82995f1eed61c2b17292015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 40V, Negative-QTOFsplash10-0fdo-9300000000-db20818734acbebe52412015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 10V, Positive-QTOFsplash10-001i-0900000000-67c8bd04b17ea1ae5dcf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 20V, Positive-QTOFsplash10-0ue9-1900000000-3fdb5cb1f4f838e493be2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triethanolamine 40V, Positive-QTOFsplash10-0002-9100000000-497aac774da51dfe8d7b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SweatDetected but not QuantifiedNot QuantifiedAdult BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleAttachment loss  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MalePeriodontal Probing Depth details
SweatDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specifiedscreen-positive CF details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Attachment loss
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Periodontal Probing Depth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Cystic fibrosis
  1. Adriana Nori de Macedo. Robust capillary electrophoresis methods for biomarker discovery and routine measurements in clinical and epidemiological applications. March 2017 [Link]
Associated OMIM IDs
DrugBank IDDB13747
Phenol Explorer Compound IDNot Available
FooDB IDFDB010410
KNApSAcK IDNot Available
Chemspider ID13835630
KEGG Compound IDC06771
BioCyc IDCPD0-2459
BiGG IDNot Available
Wikipedia LinkTriethanolamine
METLIN IDNot Available
PubChem Compound7618
PDB IDNot Available
ChEBI ID28621
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1131551
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  2. (). EAFUS: Everything Added to Food in the United States.. .