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Showing metabocard for Diethanolamine (HMDB0004437)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-13 18:57:19 UTC
Update Date2023-02-21 17:17:02 UTC
HMDB IDHMDB0004437
Secondary Accession Numbers
  • HMDB0003091
  • HMDB03091
  • HMDB04437
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
Data?1676999822
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004437 (Diethanolamine)


  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 HMDB0004437 (Diethanolamine)

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
Download

3D SDF for HMDB0004437 (Diethanolamine)


  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>
HMDB0004437

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0004437 (Diethanolamine)

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 HMDB0004437 (Diethanolamine)

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 HMDB0004437 (Diethanolamine)

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 HMDB0004437 (Diethanolamine)

OCCNCCO
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INCHI for HMDB0004437 (Diethanolamine)

InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
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
Chemical FormulaC4H11NO2
Average Molecular Weight105.1356
Monoisotopic Molecular Weight105.078978601
IUPAC Name2-[(2-hydroxyethyl)amino]ethan-1-ol
Traditional Namediethanolamine
CAS Registry Number111-42-2
SMILES
OCCNCCO
InChI Identifier
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
InChI KeyZBCBWPMODOFKDW-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
  • 1,2-aminoalcohol
  • Secondary amine
  • Secondary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28 °CNot Available
Boiling Point268.80 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP-1.43HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Baker123.32630932474
[M+H]+Not Available122.5http://allccs.zhulab.cn/database/detail?ID=AllCCS00002049
Predicted Molecular Properties
PropertyValueSource
Water Solubility466 g/LALOGPS
logP-1.4ALOGPS
logP-1.6ChemAxon
logS0.65ALOGPS
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)9.26ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity27.28 m³·mol⁻¹ChemAxon
Polarizability11.63 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]+122.34731661259
DarkChem[M-H]-116.2731661259
DeepCCS[M+H]+126.68130932474
DeepCCS[M-H]-124.75430932474
DeepCCS[M-2H]-160.47330932474
DeepCCS[M+Na]+134.95130932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.832859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-127.032859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-135.432859911

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, 2022.0.64 minutes32390414
Predicted by Siyang on May 30, 20228.474 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.67 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid380.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid394.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid309.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid44.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid69.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid278.5 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 Acid226.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)890.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid549.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid623.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid203.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate818.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA554.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water299.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiethanolamineOCCNCCO2098.9Standard polar33892256
DiethanolamineOCCNCCO1085.6Standard non polar33892256
DiethanolamineOCCNCCO1090.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diethanolamine,1TMS,isomer #1C[Si](C)(C)OCCNCCO1219.6Semi standard non polar33892256
Diethanolamine,1TMS,isomer #2C[Si](C)(C)N(CCO)CCO1236.2Semi standard non polar33892256
Diethanolamine,2TMS,isomer #1C[Si](C)(C)OCCNCCO[Si](C)(C)C1296.6Semi standard non polar33892256
Diethanolamine,2TMS,isomer #2C[Si](C)(C)OCCN(CCO)[Si](C)(C)C1351.2Semi standard non polar33892256
Diethanolamine,3TMS,isomer #1C[Si](C)(C)OCCN(CCO[Si](C)(C)C)[Si](C)(C)C1432.9Semi standard non polar33892256
Diethanolamine,3TMS,isomer #1C[Si](C)(C)OCCN(CCO[Si](C)(C)C)[Si](C)(C)C1489.9Standard non polar33892256
Diethanolamine,3TMS,isomer #1C[Si](C)(C)OCCN(CCO[Si](C)(C)C)[Si](C)(C)C1411.0Standard polar33892256
Diethanolamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCNCCO1451.5Semi standard non polar33892256
Diethanolamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCO)CCO1485.8Semi standard non polar33892256
Diethanolamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCNCCO[Si](C)(C)C(C)(C)C1714.3Semi standard non polar33892256
Diethanolamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCCN(CCO)[Si](C)(C)C(C)(C)C1789.1Semi standard non polar33892256
Diethanolamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2080.3Semi standard non polar33892256
Diethanolamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2076.4Standard non polar33892256
Diethanolamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1836.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Diethanolamine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-9430000000-79f7d3e25a715793917a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethanolamine GC-MS (2 TMS)splash10-001j-1900000000-bd0861145364bd6849502014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethanolamine GC-MS (3 TMS)splash10-0159-5940000000-ebe5523dad23d3dc23912014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethanolamine GC-EI-TOF (Non-derivatized)splash10-00di-9430000000-79f7d3e25a715793917a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethanolamine GC-MS (Non-derivatized)splash10-0159-5940000000-ebe5523dad23d3dc23912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethanolamine GC-MS (Non-derivatized)splash10-001j-1900000000-bd0861145364bd6849502017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethanolamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05am-9000000000-7eea9eaa21af518539102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethanolamine GC-MS (2 TMS) - 70eV, Positivesplash10-00dj-9800000000-3db6474ab842a5d03fb32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethanolamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-05fr-9000000000-362b201708dabf55f01b2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0a4r-9700000000-6ae8b510d6cd7e4ba8d02012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0005-9000000000-d0e266aca011203c762a2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0005-9000000000-b924f709a47552d0afc12012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-0a4i-0900000000-11bfee15df34ebc320e82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-05g0-9200000000-39da135b20d99fa346362012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-00dm-9000000000-74add71de850cb4c8e2d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-0005-9000000000-794a61320b2e8c5a89702012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-0007-9000000000-af9eeb72884d4847a0a12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-0a4i-0900000000-cd466740723ff131d76f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOFsplash10-0a4i-0900000000-a5ca41984423de95ef782017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOFsplash10-05g0-9200000000-626e5d5103e3012c611e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOFsplash10-00dm-9000000000-74add71de850cb4c8e2d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOFsplash10-0005-9000000000-794a61320b2e8c5a89702017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QQ , positive-QTOFsplash10-0007-9000000000-be35c09bcc6cd8c79f052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine LC-ESI-QTOF , positive-QTOFsplash10-0a4i-0900000000-cd466740723ff131d76f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine , positive-QTOFsplash10-0abi-9500000000-ee4dbde39d4c97f1cae92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine 40V, Negative-QTOFsplash10-03k9-9000000000-e03c494989bc56f168ee2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine 20V, Negative-QTOFsplash10-03di-9000000000-122a3a485bc0a1bfded42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diethanolamine 40V, Positive-QTOFsplash10-0007-9000000000-939cd379fb164bb8a0942021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethanolamine 10V, Positive-QTOFsplash10-0a4i-2900000000-c1dc229350e5cf19c0902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethanolamine 20V, Positive-QTOFsplash10-0a4r-9500000000-b3018e09980645272c122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethanolamine 40V, Positive-QTOFsplash10-0007-9000000000-ae6bfcca013a433a0a242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethanolamine 10V, Negative-QTOFsplash10-0udi-3900000000-d6387d7e1686e32ad49a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethanolamine 20V, Negative-QTOFsplash10-0udi-8900000000-66c6a6cce5f90a2cdb522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethanolamine 40V, Negative-QTOFsplash10-01ox-9000000000-7e1da753c608954b27ee2017-09-01Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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 (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Thyroid Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023372
KNApSAcK IDNot Available
Chemspider ID13835604
KEGG Compound IDC06772
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethanolamine
METLIN ID3239
PubChem Compound8113
PDB IDNot Available
ChEBI ID28123
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1236621
References
Synthesis ReferencePeschel, Werner; Hildebrandt, Axel; Bessling, Bernd. Continuous process for the synthesis of monoethanolamine, diethanolamine and triethanolamine via the addition reaction of ammonia with ethylene oxide in the presence of water as a catalyst. Eur. Pat. Appl. (2003), 11 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Authors unspecified: NTP Toxicology and Carcinogenesis Studies of Lauric Acid Diethanolamine Condensate (CAS NO. 120-40-1) in F344/N Rats and B6C3F1 Mice (Dermal Studies). Natl Toxicol Program Tech Rep Ser. 1999 Jul;480:1-200. [PubMed:12571683 ]
  2. Mathews JM, deCosta K, Thomas BF: Lauramide diethanolamine absorption, metabolism, and disposition in rats and mice after oral, intravenous, and dermal administration. Drug Metab Dispos. 1996 Jul;24(7):702-10. [PubMed:8818565 ]
  3. Zeisel SH, DaCosta KA, Fox JG: Endogenous formation of dimethylamine. Biochem J. 1985 Dec 1;232(2):403-8. [PubMed:4091797 ]
  4. Authors unspecified: NTP Toxicology and Carcinogenesis Studies of Diethanolamine (CAS No. 111-42-2) in F344/N Rats and B6C3F1 Mice (Dermal Studies). Natl Toxicol Program Tech Rep Ser. 1999 Jul;478:1-212. [PubMed:12571685 ]