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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:05:14 UTC

Update Date

2021-09-26 23:02:39 UTC

HMDB ID

HMDB0250930

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diethyltoluamide

Description

Diethyltoluamide, also known as deet or detamide, belongs to the class of organic compounds known as n,n-dialkyl-m-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains. Based on a literature review a significant number of articles have been published on Diethyltoluamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diethyltoluamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diethyltoluamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0250930
     RDKit          3D
Diethyltoluamide
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.0208   -2.0420    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.9826    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.1653    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.9317    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    2.2298    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -0.5768   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -1.7009   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.0290   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    1.2022    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.6721   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.9325   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -0.3168   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.1773   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.7881   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.6520    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.9020    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -2.4449    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -1.4012   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753   -0.2921    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7233    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.0955    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    2.3033   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    3.0457    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    2.2977    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    1.8924    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    2.6501    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.3013   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.4781   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.6749   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.8928   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -1.7609   -1.3496 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
M  END

HMDB0250930
     RDKit          3D
Diethyltoluamide
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.0208   -2.0420    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.9826    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.1653    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.9317    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    2.2298    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -0.5768   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -1.7009   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.0290   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    1.2022    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.6721   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.9325   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -0.3168   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.1773   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.7881   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.6520    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.9020    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -2.4449    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -1.4012   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753   -0.2921    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7233    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.0955    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    2.3033   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    3.0457    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    2.2977    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    1.8924    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    2.6501    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.3013   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.4781   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.6749   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.8928   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -1.7609   -1.3496 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0250930
HETATM    1  C1  UNL     1      -3.021  -2.042   1.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.924  -0.983   0.182  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.677  -0.165   0.339  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.849   0.932   1.219  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.258   2.230   0.561  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.531  -0.577  -0.329  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.654  -1.701  -1.024  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.780  -0.029  -0.420  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.129   1.202   0.046  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.441   1.672  -0.028  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.437   0.932  -0.568  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.129  -0.317  -1.051  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.192  -1.177  -1.659  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.839  -0.788  -0.982  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.548  -1.652   2.140  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.603  -2.902   0.825  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.039  -2.445   1.539  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.852  -1.401  -0.843  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.775  -0.292   0.215  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.724   0.723   1.950  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.969   1.096   1.850  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.766   2.303  -0.419  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.934   3.046   1.217  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.355   2.298   0.429  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.426   1.892   0.469  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.664   2.650   0.354  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.446   1.301  -0.621  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.869  -0.478  -2.200  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.793  -1.675  -0.884  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.764  -1.893  -2.388  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.568  -1.761  -1.350  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    6
CONECT    4    5   20   21
CONECT    5   22   23   24
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   14   14
CONECT   13   28   29   30
CONECT   14   31
END

HMDB0250930
     RDKit          3D
Diethyltoluamide
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.0208   -2.0420    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -0.9826    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.1653    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.9317    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    2.2298    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -0.5768   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -1.7009   -1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.0290   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    1.2022    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.6721   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.9325   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -0.3168   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.1773   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.7881   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.6520    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.9020    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -2.4449    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -1.4012   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753   -0.2921    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.7233    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.0955    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    2.3033   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    3.0457    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    2.2977    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    1.8924    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    2.6501    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    1.3013   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -0.4781   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.6749   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.8928   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -1.7609   -1.3496 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methyl-N,N-diethylbenzamide	ChEBI
Autan	ChEBI
Deet	ChEBI
Detamide	ChEBI
Diethyl toluamide	ChEBI
Diethyltoluamidum	ChEBI
Dietiltoluamida	ChEBI
Flypel	ChEBI
m-Delphene	ChEBI
Metadelphene	ChEBI
Muscol	ChEBI
Off	ChEBI
OFF!	ChEBI
Repel	ChEBI
DEET, 2,5-di-me-analog	MeSH
DET	MeSH
DETA	MeSH
N,N Diethyl 3 methylbenzamide	MeSH
N,N Diethyl m toluamide	MeSH
N,N Diethyltoluamide	MeSH
N,N-Diethyl-2,5-dimethylbenzamide	MeSH
N,N-Diethyl-3-methylbenzamide	MeSH
N,N-Diethyl-m-toluamide	MeSH
N,N-Diethyltoluamide	MeSH

Chemical Formula

C₁₂H₁₇NO

Average Molecular Weight

191.2695

Monoisotopic Molecular Weight

191.131014171

IUPAC Name

N,N-diethyl-3-methylbenzamide

Traditional Name

DETA

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=O)C1=CC=CC(C)=C1

InChI Identifier

InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

InChI Key

MMOXZBCLCQITDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n,n-dialkyl-m-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

N,N-dialkyl-m-toluamides

Alternative Parents

Substituents

N,n-dialkyl-m-toluamide
Benzoic acid or derivatives
Benzamide
Benzoyl
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:7071 )
benzamides (CHEBI:7071 )
Insect repellents (C10935 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0250930)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

insect repellent (HMDB: HMDB0250930)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.1	ALOGPS
logP	2.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-0.082	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.47 m³·mol⁻¹	ChemAxon
Polarizability	22.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.462	30932474
DeepCCS	[M-H]-	141.9	30932474
DeepCCS	[M-2H]-	177.45	30932474
DeepCCS	[M+Na]+	152.655	30932474
AllCCS	[M+H]+	141.8	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	147.4	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethyltoluamide	CCN(CC)C(=O)C1=CC=CC(C)=C1	2383.1	Standard polar	33892256
Diethyltoluamide	CCN(CC)C(=O)C1=CC=CC(C)=C1	1557.0	Standard non polar	33892256
Diethyltoluamide	CCN(CC)C(=O)C1=CC=CC(C)=C1	1667.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyltoluamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-4900000000-1934ae23aef1d6d58a78	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyltoluamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014l-4900000000-c13868bc7a5900810817	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-qTof , Positive-QTOF	splash10-014l-9711100000-6efb069e880ace92d4cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-QTOF , positive-QTOF	splash10-0006-0900000000-995982de47cfbcedff66	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-QTOF , positive-QTOF	splash10-014l-0900000000-49b97cb5b12bcd0757bb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-QTOF , positive-QTOF	splash10-014i-0900000000-5c845107ddf24f631344	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-QTOF , positive-QTOF	splash10-014i-0900000000-4e7d4be8f6085796f370	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-281ad1f50c96e62d93dc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-0006-0900000000-6f014def377ae48a45e8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-0006-0900000000-3ec7134a184c674a70e2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-014l-0900000000-be3e4ba15c24f2ff7ae3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-014i-1900000000-c118ef147fc9025ced44	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-014i-3900000000-53c7c6316dce45b27287	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-00kf-9800000000-2b501045198b5f22a55e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-0006-0900000000-3c12af86f43b00cea820	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-0006-0900000000-84ab99b187682ae43e94	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-014l-0900000000-604acf0d90339752c932	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-014i-1900000000-31f8aee182e7dcf3c1f3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-014i-3900000000-6482109d03926fb851ea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-00kf-9800000000-03e78de19a2c02564209	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diethyltoluamide LC-ESI-ITFT , positive-QTOF	splash10-014i-0900000000-c8cb356261079f7901ce	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyltoluamide 10V, Positive-QTOF	splash10-0006-0900000000-5fac2adeeb5001907efb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyltoluamide 20V, Positive-QTOF	splash10-0006-2900000000-2bea2538593d9d0ab98e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyltoluamide 40V, Positive-QTOF	splash10-0006-9100000000-073f8dc5b247cf0353e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyltoluamide 10V, Negative-QTOF	splash10-0006-0900000000-3d63f65bd039fddb1ac7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyltoluamide 20V, Negative-QTOF	splash10-0006-2900000000-26e810492d4e8f73c0f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyltoluamide 40V, Negative-QTOF	splash10-006x-9500000000-b6215ccf9c1980e72db5	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11282

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4133

KEGG Compound ID

C10935

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

DEET

METLIN ID

Not Available

PubChem Compound

4284

PDB ID

Not Available

ChEBI ID

7071

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1263001

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Diethyltoluamide (HMDB0250930)

MOL for HMDB0250930 (Diethyltoluamide)

3D MOL for HMDB0250930 (Diethyltoluamide)

3D SDF for HMDB0250930 (Diethyltoluamide)

3D-SDF for HMDB0250930 (Diethyltoluamide)

PDB for HMDB0250930 (Diethyltoluamide)

3D PDB for HMDB0250930 (Diethyltoluamide)

SMILES for HMDB0250930 (Diethyltoluamide)

INCHI for HMDB0250930 (Diethyltoluamide)

Structure for HMDB0250930 (Diethyltoluamide)

3D Structure for HMDB0250930 (Diethyltoluamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra