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Showing metabocard for Diethylenetriamine (HMDB0031413)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:59 UTC
Update Date2023-02-21 17:20:31 UTC
HMDB IDHMDB0031413
Secondary Accession Numbers
  • HMDB31413
Metabolite Identification
Common NameDiethylenetriamine
DescriptionConstituent of ion-exchange resins for use in food processing, e.g. in the production of grapefruit juice Diethylenetriamine (DETA) is a colourless hygroscopic liquid, soluble in water and hydrocarbons. Diethylenetriamine is an analogue of diethylene glycol. It has similar chemical behavior as ethylene diamine and has similar uses. It is a weak base and its aqueous solution is alkaline. It is used in oil industry, as a solvent for sulfur and extraction of acid gas
Structure
Data?1677000031
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031413 (Diethylenetriamine)


  Mrv1652305271900092D          

  7  6  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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031413 (Diethylenetriamine)

HMDB0031413
     RDKit          3D
Diethylenetriamine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.2073    0.4586   -0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -0.5719    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -0.1619   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -1.0985    0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -0.5831    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.6018    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    1.0263    0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    1.2918    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    0.6732   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.4741    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -1.5210   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.8338    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -0.1665   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.9749   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.3266    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.1701   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    0.2846    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.4602    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.2240   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.1943    0.9977 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
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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3D SDF for HMDB0031413 (Diethylenetriamine)


  Mrv1652305271900092D          

  7  6  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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031413

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

> <INCHI_KEY>
RPNUMPOLZDHAAY-UHFFFAOYSA-N

> <FORMULA>
C4H13N3

> <MOLECULAR_WEIGHT>
103.1661

> <EXACT_MASS>
103.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.555529126831402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-aminoethyl)amine

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-1.786846089

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.930150090971555

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
30.593000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylenetriamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031413 (Diethylenetriamine)

HMDB0031413
     RDKit          3D
Diethylenetriamine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.2073    0.4586   -0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -0.5719    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -0.1619   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -1.0985    0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -0.5831    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.6018    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538    1.0263    0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    1.2918    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    0.6732   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.4741    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -1.5210   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.8338    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -0.1665   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.9749   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.3266    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.1701   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    0.2846    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.4602    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.2240   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.1943    0.9977 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
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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PDB for HMDB0031413 (Diethylenetriamine)

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      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.644   2.104   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.358   2.104   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.357   1.334   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031413 (Diethylenetriamine)

COMPND    HMDB0031413
HETATM    1  N1  UNL     1      -3.207   0.459  -0.384  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.355  -0.572   0.237  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.922  -0.162  -0.030  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.038  -1.098   0.506  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.372  -0.583   0.281  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.682   0.602   1.162  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.054   1.026   0.827  1.00  0.00           N  
HETATM    8  H1  UNL     1      -3.155   1.292   0.201  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.779   0.673  -1.302  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.552  -0.474   1.322  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.651  -1.521  -0.199  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.760   0.834   0.356  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.817  -0.167  -1.140  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.054  -1.975  -0.085  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.171  -1.327   0.378  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.432  -0.170  -0.774  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.713   0.285   2.251  1.00  0.00           H  
HETATM   18  H11 UNL     1       1.006   1.460   1.017  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.132   1.224  -0.195  1.00  0.00           H  
HETATM   20  H13 UNL     1       3.654   0.194   0.998  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19   20
END
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SMILES for HMDB0031413 (Diethylenetriamine)

NCCNCCN
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INCHI for HMDB0031413 (Diethylenetriamine)

InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DienChEBI
(Aminoethyl)ethanediamineHMDB
1,4,7-TriazaheptaneHMDB
1,5-Diamino-3-azapentaneHMDB
2, 2'-DiaminodiethylamineHMDB
2,2'-Diamino-diethylamineHMDB
2,2'-DiaminodiethylamineHMDB
2,2'-Iminobis(ethanamine)HMDB
2,2'-Iminobis-ethylamineHMDB
2,2'-IminobisethylamineHMDB
2,2'-Iminodi(ethylamine)HMDB
2,2'-IminodiethylamineHMDB
2,2-IminodiethylamineHMDB
2-(2-Aminoethylamino)ethylamineHMDB
3-Aza-1,5-diaminopentaneHMDB
3-Aza-1,5-pentanediamineHMDB
3-Azapentane-1,5-diamineHMDB
AminoethylethandiamineHMDB
Ancamine detaHMDB
Barsamide 115HMDB
beta ,beta '-DiaminodiethylamineHMDB
Bis(2-amino-ethyl)-amineHMDB
Bis(2-aminoethyl)amineHMDB
Bis(beta-aminoethyl)amineHMDB
Bis[beta -aminoethyl]amineHMDB
CHS-p 1HMDB
DETAHMDB
Di(2-aminoethyl)amineHMDB
Diethylene triamineHMDB
Diethylenetriamine adductHMDB
Epicure tHMDB
Imino-bis-ethylamineHMDB
N,N-Bis(2-aminoethyl)amineHMDB
N-(2-Aminoethyl)-1,2-ethanediamineHMDB
N-(2-Aminoethyl)-1,2-ethanediamine, 9ciHMDB
N-(2-Aminoethyl)-ethylenediamineHMDB
N-(2-Aminoethyl)ethane-1,2-diamineHMDB
N-(2-Aminoethyl)ethylenediamineHMDB
N1-(2-Aminoethyl)-1,2-ethanediamineHMDB
Texacure ea-20HMDB
Diethylenetriamine hydrochlorideHMDB
Diethylenetriamine diacetateHMDB
Diethylenetriamine trihydrofluorideHMDB
Diethylenetriamine monohydrochlorideHMDB
Chemical FormulaC4H13N3
Average Molecular Weight103.1661
Monoisotopic Molecular Weight103.110947431
IUPAC Namebis(2-aminoethyl)amine
Traditional Namediethylenetriamine
CAS Registry Number111-40-0
SMILES
NCCNCCN
InChI Identifier
InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
InChI KeyRPNUMPOLZDHAAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-39 °CNot Available
Boiling Point207.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP-1.870 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility447 g/LALOGPS
logP-1.9ALOGPS
logP-1.8ChemAxon
logS0.64ALOGPS
pKa (Strongest Basic)9.93ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.59 m³·mol⁻¹ChemAxon
Polarizability12.56 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]+121.26931661259
DarkChem[M-H]-115.45931661259
DeepCCS[M+H]+123.50830932474
DeepCCS[M-H]-121.56230932474
DeepCCS[M-2H]-157.13130932474
DeepCCS[M+Na]+131.67230932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-134.532859911

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, 2022.0.81 minutes32390414
Predicted by Siyang on May 30, 20227.6886 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.94 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid479.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid326.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid286.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid47.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid194.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid111.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid252.7 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 Acid216.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1122.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid519.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid466.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid196.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid327.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate983.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA755.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water345.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiethylenetriamineNCCNCCN1703.5Standard polar33892256
DiethylenetriamineNCCNCCN996.5Standard non polar33892256
DiethylenetriamineNCCNCCN1006.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diethylenetriamine,1TMS,isomer #1C[Si](C)(C)NCCNCCN1369.6Semi standard non polar33892256
Diethylenetriamine,1TMS,isomer #1C[Si](C)(C)NCCNCCN1225.0Standard non polar33892256
Diethylenetriamine,1TMS,isomer #2C[Si](C)(C)N(CCN)CCN1314.3Semi standard non polar33892256
Diethylenetriamine,1TMS,isomer #2C[Si](C)(C)N(CCN)CCN1280.1Standard non polar33892256
Diethylenetriamine,2TMS,isomer #1C[Si](C)(C)NCCNCCN[Si](C)(C)C1489.1Semi standard non polar33892256
Diethylenetriamine,2TMS,isomer #1C[Si](C)(C)NCCNCCN[Si](C)(C)C1438.9Standard non polar33892256
Diethylenetriamine,2TMS,isomer #2C[Si](C)(C)N(CCNCCN)[Si](C)(C)C1537.8Semi standard non polar33892256
Diethylenetriamine,2TMS,isomer #2C[Si](C)(C)N(CCNCCN)[Si](C)(C)C1513.2Standard non polar33892256
Diethylenetriamine,2TMS,isomer #3C[Si](C)(C)NCCN(CCN)[Si](C)(C)C1436.7Semi standard non polar33892256
Diethylenetriamine,2TMS,isomer #3C[Si](C)(C)NCCN(CCN)[Si](C)(C)C1520.0Standard non polar33892256
Diethylenetriamine,3TMS,isomer #1C[Si](C)(C)NCCNCCN([Si](C)(C)C)[Si](C)(C)C1637.8Semi standard non polar33892256
Diethylenetriamine,3TMS,isomer #1C[Si](C)(C)NCCNCCN([Si](C)(C)C)[Si](C)(C)C1679.7Standard non polar33892256
Diethylenetriamine,3TMS,isomer #2C[Si](C)(C)NCCN(CCN[Si](C)(C)C)[Si](C)(C)C1549.5Semi standard non polar33892256
Diethylenetriamine,3TMS,isomer #2C[Si](C)(C)NCCN(CCN[Si](C)(C)C)[Si](C)(C)C1734.7Standard non polar33892256
Diethylenetriamine,3TMS,isomer #3C[Si](C)(C)N(CCN)CCN([Si](C)(C)C)[Si](C)(C)C1630.9Semi standard non polar33892256
Diethylenetriamine,3TMS,isomer #3C[Si](C)(C)N(CCN)CCN([Si](C)(C)C)[Si](C)(C)C1733.1Standard non polar33892256
Diethylenetriamine,4TMS,isomer #1C[Si](C)(C)N(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1817.7Semi standard non polar33892256
Diethylenetriamine,4TMS,isomer #1C[Si](C)(C)N(CCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1920.8Standard non polar33892256
Diethylenetriamine,4TMS,isomer #2C[Si](C)(C)NCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1765.6Semi standard non polar33892256
Diethylenetriamine,4TMS,isomer #2C[Si](C)(C)NCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1885.2Standard non polar33892256
Diethylenetriamine,5TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C1984.7Semi standard non polar33892256
Diethylenetriamine,5TMS,isomer #1C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C2056.0Standard non polar33892256
Diethylenetriamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNCCN1527.5Semi standard non polar33892256
Diethylenetriamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNCCN1454.0Standard non polar33892256
Diethylenetriamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN)CCN1504.8Semi standard non polar33892256
Diethylenetriamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCN)CCN1482.6Standard non polar33892256
Diethylenetriamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNCCN[Si](C)(C)C(C)(C)C1897.9Semi standard non polar33892256
Diethylenetriamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNCCN[Si](C)(C)C(C)(C)C1842.1Standard non polar33892256
Diethylenetriamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCNCCN)[Si](C)(C)C(C)(C)C1930.9Semi standard non polar33892256
Diethylenetriamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCNCCN)[Si](C)(C)C(C)(C)C1901.4Standard non polar33892256
Diethylenetriamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCN(CCN)[Si](C)(C)C(C)(C)C1882.7Semi standard non polar33892256
Diethylenetriamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCN(CCN)[Si](C)(C)C(C)(C)C1916.5Standard non polar33892256
Diethylenetriamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2280.9Semi standard non polar33892256
Diethylenetriamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2253.8Standard non polar33892256
Diethylenetriamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2244.9Semi standard non polar33892256
Diethylenetriamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2268.9Standard non polar33892256
Diethylenetriamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCN)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2261.5Semi standard non polar33892256
Diethylenetriamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCN)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2270.0Standard non polar33892256
Diethylenetriamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2657.3Semi standard non polar33892256
Diethylenetriamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2615.8Standard non polar33892256
Diethylenetriamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2613.1Semi standard non polar33892256
Diethylenetriamine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2585.5Standard non polar33892256
Diethylenetriamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2982.8Semi standard non polar33892256
Diethylenetriamine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2851.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethylenetriamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-e74fc78678b6657935e32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethylenetriamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-006x-9000000000-0fc51a6f7825d9086f2a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 10V, Positive-QTOFsplash10-0udi-6900000000-ee4b21f3423629af268c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 20V, Positive-QTOFsplash10-0006-9100000000-19c38c6dc299c634e0af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 40V, Positive-QTOFsplash10-0006-9000000000-2f0d433ab532f05546912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 10V, Negative-QTOFsplash10-0udi-2900000000-158248110dc8332788262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 20V, Negative-QTOFsplash10-0udi-8900000000-76bb41b596037f53416d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 40V, Negative-QTOFsplash10-052f-9000000000-d468672d40dbff65383c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 10V, Negative-QTOFsplash10-0udi-1900000000-518ad354764979a905eb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 20V, Negative-QTOFsplash10-0udi-2900000000-62676e1d7feff65cf8a42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 40V, Negative-QTOFsplash10-052f-9000000000-52b1e5664a3d4ac3140c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 10V, Positive-QTOFsplash10-000l-9100000000-4de0218a9ab3ab80dd3e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 20V, Positive-QTOFsplash10-00dl-9000000000-ed83ed088c1ed53004a52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine 40V, Positive-QTOFsplash10-0006-9000000000-11fb74d41c0245c762d72021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003489
KNApSAcK IDNot Available
Chemspider ID13835401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethylenetriamine
METLIN IDNot Available
PubChem Compound8111
PDB IDNot Available
ChEBI ID30629
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1238091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Agranovich S, Cherniavsky E, Tiktinsky E, Horne T, Lantsberg S: Unilateral urinothorax due to nephropleural fistula detected on Tc-99m diethylenetriamine pentaacetic acid renal scintigraphy. Clin Nucl Med. 2008 Dec;33(12):889-91. doi: 10.1097/RLU.0b013e31818bf181. [PubMed:19033800 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .