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Showing metabocard for S-Ethyl dipropylthiocarbamate (HMDB0251894)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:32:20 UTC
Update Date2021-09-26 23:04:10 UTC
HMDB IDHMDB0251894
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Ethyl dipropylthiocarbamate
DescriptionDipropylcarbamothioic acid S-ethyl ester, also known as S-ethyl dipropylthiocarbamate or eptam, belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. Based on a literature review a significant number of articles have been published on Dipropylcarbamothioic acid S-ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-ethyl dipropylthiocarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-Ethyl dipropylthiocarbamate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251894 (S-Ethyl dipropylthiocarbamate)


  Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251894 (S-Ethyl dipropylthiocarbamate)

HMDB0251894
     RDKit          3D
S-Ethyl dipropylthiocarbamate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.6068    2.6632    1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    1.9943    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.5250    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -0.2195   -0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.7933   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -2.2000   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -2.7746   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.3707   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -1.0047   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.3405    0.9836 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    0.0302    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    0.7614   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    2.4090    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    2.2818    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    3.7702    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    2.4035    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    2.0870   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986    0.4170    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    0.0775    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -0.8513   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.1382   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.1909    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.8559   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -3.7042   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.9149   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.0490   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    0.5155    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -1.0453    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.1160   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.7192   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    1.0011   -1.2055 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  END
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3D SDF for HMDB0251894 (S-Ethyl dipropylthiocarbamate)


  Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251894

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C(=O)SCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

> <INCHI_KEY>
GUVLYNGULCJVDO-UHFFFAOYSA-N

> <FORMULA>
C9H19NOS

> <MOLECULAR_WEIGHT>
189.318

> <EXACT_MASS>
189.118734925

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.568729862599696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dipropyl(ethylsulfanyl)formamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.802675136

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
55.5216

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
torbin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251894 (S-Ethyl dipropylthiocarbamate)

HMDB0251894
     RDKit          3D
S-Ethyl dipropylthiocarbamate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.6068    2.6632    1.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    1.9943    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.5250    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -0.2195   -0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.7933   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -2.2000   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -2.7746   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.3707   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -1.0047   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.3405    0.9836 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    0.0302    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    0.7614   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    2.4090    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    2.2818    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    3.7702    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    2.4035    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    2.0870   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986    0.4170    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    0.0775    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -0.8513   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.1382   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.1909    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.8559   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -3.7042   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -2.9149   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.0490   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    0.5155    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -1.0453    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.1160   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.7192   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    1.0011   -1.2055 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
M  END
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PDB for HMDB0251894 (S-Ethyl dipropylthiocarbamate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.390  -1.334   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.700  -2.667   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       7.700   0.000   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.010   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0251894 (S-Ethyl dipropylthiocarbamate)

COMPND    HMDB0251894
HETATM    1  C1  UNL     1      -1.607   2.663   1.981  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.055   1.994   0.720  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.914   0.525   1.029  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.396  -0.219  -0.099  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.326  -0.793  -1.081  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.724  -2.200  -0.675  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.681  -2.775  -1.699  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.991  -0.371  -0.222  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.472  -1.005  -1.178  1.00  0.00           O  
HETATM   10  S1  UNL     1       2.070   0.340   0.984  1.00  0.00           S  
HETATM   11  C8  UNL     1       3.809   0.030   0.636  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.193   0.761  -0.644  1.00  0.00           C  
HETATM   13  H1  UNL     1      -0.970   2.409   2.849  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.622   2.282   2.209  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.586   3.770   1.859  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.083   2.404   0.448  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.841   2.087  -0.058  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.199   0.417   1.887  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.865   0.077   1.388  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.800  -0.851  -2.048  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.194  -0.138  -1.186  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.262  -2.191   0.310  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.837  -2.856  -0.604  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.147  -3.704  -1.331  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.176  -2.915  -2.672  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.518  -2.049  -1.885  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.397   0.515   1.450  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.048  -1.045   0.521  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.833   0.116  -1.263  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.729   1.719  -0.423  1.00  0.00           H  
HETATM   31  H19 UNL     1       3.259   1.001  -1.205  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    8
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7   24   25   26
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   29   30   31
END
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SMILES for HMDB0251894 (S-Ethyl dipropylthiocarbamate)

CCCN(CCC)C(=O)SCC
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INCHI for HMDB0251894 (S-Ethyl dipropylthiocarbamate)

InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
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Synonyms
ValueSource
S-Ethyl dipropylthiocarbamateKegg
S-Ethyl dipropylthiocarbamic acidGenerator
Dipropylcarbamothioate S-ethyl esterGenerator
EptamMeSH
Chemical FormulaC9H19NOS
Average Molecular Weight189.318
Monoisotopic Molecular Weight189.118734925
IUPAC NameN,N-dipropyl(ethylsulfanyl)formamide
Traditional Nametorbin
CAS Registry NumberNot Available
SMILES
CCCN(CCC)C(=O)SCC
InChI Identifier
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
InChI KeyGUVLYNGULCJVDO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassThiocarbamic acid derivatives
Direct ParentThiocarbamic acid derivatives
Alternative Parents
Substituents
  • Thiocarbamic acid derivative
  • Carbonic acid derivative
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.32ALOGPS
logP2.8ChemAxon
logS-2.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.52 m³·mol⁻¹ChemAxon
Polarizability22.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.35530932474
DeepCCS[M-H]-142.26230932474
DeepCCS[M-2H]-179.30230932474
DeepCCS[M+Na]+154.65530932474
AllCCS[M+H]+145.232859911
AllCCS[M+H-H2O]+141.632859911
AllCCS[M+NH4]+148.432859911
AllCCS[M+Na]+149.432859911
AllCCS[M-H]-145.532859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-149.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Ethyl dipropylthiocarbamateCCCN(CCC)C(=O)SCC2106.4Standard polar33892256
S-Ethyl dipropylthiocarbamateCCCN(CCC)C(=O)SCC1347.7Standard non polar33892256
S-Ethyl dipropylthiocarbamateCCCN(CCC)C(=O)SCC1345.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Ethyl dipropylthiocarbamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-9400000000-fe5e9c48997afd4c3c332021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Ethyl dipropylthiocarbamate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002o-9300000000-1bf58f4958dee4b86e682014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 10V, Positive-QTOFsplash10-0006-4900000000-1f169b5c884ef855796a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 20V, Positive-QTOFsplash10-002f-9800000000-70d081b80cbbe7f7a56b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 40V, Positive-QTOFsplash10-0006-9000000000-0d1414e122ea5d603b452016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 10V, Negative-QTOFsplash10-000i-2900000000-f0a83f000615a3f3b94e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 20V, Negative-QTOFsplash10-0h00-6900000000-8b2b4de56772a77e98572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 40V, Negative-QTOFsplash10-001i-9300000000-0ea76150ac6663dbf6bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 10V, Positive-QTOFsplash10-0fbc-1900000000-717d4be1107a2beba3132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 20V, Positive-QTOFsplash10-009l-9700000000-a2279508661a11a2d4332021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 40V, Positive-QTOFsplash10-052f-9200000000-bd92eb449ded8797b09e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 10V, Negative-QTOFsplash10-000i-4900000000-ceedf619e8be12ff68742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 20V, Negative-QTOFsplash10-0bt9-9000000000-647094c7108d0d4dc81b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl dipropylthiocarbamate 40V, Negative-QTOFsplash10-0a4i-9000000000-c304e9232027657cfe1b2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12428
KEGG Compound IDC11081
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12968
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]