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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:13 UTC

Update Date

2021-09-26 22:54:09 UTC

HMDB ID

HMDB0245594

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,5-Dimethoxy-4-(ethylthio)phenethylamine

Description

2,5-Dimethoxy-4-(ethylthio)phenethylamine belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a small amount of articles have been published on 2,5-Dimethoxy-4-(ethylthio)phenethylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dimethoxy-4-(ethylthio)phenethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dimethoxy-4-(ethylthio)phenethylamine 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

HMDB0245594
     RDKit          3D
2,5-Dimethoxy-4-(ethylthio)phenethylamine
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.7785   -1.3566    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.1385    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.7947   -0.8426 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    0.6516   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.4976   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.6703   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.8059   -1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.8557   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.3684   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.2189   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.7431    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.9637    1.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    1.5077    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.6797   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.7819    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    3.9214    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -1.8183    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.6085    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -1.8055   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    0.2967    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    0.6475    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.2975   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -3.7591   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -3.1027   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.6231   -3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.2775   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    1.1773   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -1.7189    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -0.3653    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.2411    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -1.8891    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.3213    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.8044    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.0701    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    4.0195    0.9396 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
M  END

  Mrv1652306031609482D          

 16 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245594

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC1=C(OC)C=C(CCN)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3

> <INCHI_KEY>
HCWQGDLBIKOJPM-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2S

> <MOLECULAR_WEIGHT>
241.35

> <EXACT_MASS>
241.11365003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.419151253780843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.9535800543333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.68754997073033

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
69.76950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245594
     RDKit          3D
2,5-Dimethoxy-4-(ethylthio)phenethylamine
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.7785   -1.3566    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.1385    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.7947   -0.8426 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    0.6516   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.4976   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.6703   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.8059   -1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.8557   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.3684   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.2189   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.7431    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.9637    1.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    1.5077    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.6797   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.7819    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    3.9214    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -1.8183    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.6085    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -1.8055   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    0.2967    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    0.6475    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.2975   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -3.7591   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -3.1027   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.6231   -3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.2775   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    1.1773   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -1.7189    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -0.3653    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.2411    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -1.8891    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.3213    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.8044    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.0701    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    4.0195    0.9396 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    1   16                                                       
CONECT    5    6    9                                                       
CONECT    6    5   13                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    5    7   10                                                  
CONECT   10    8    9   14                                                  
CONECT   11    7   12   15                                                  
CONECT   12    8   11   16                                                  
CONECT   13    6                                                            
CONECT   14    2   10                                                       
CONECT   15    3   11                                                       
CONECT   16    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245594
HETATM    1  C1  UNL     1       3.779  -1.357   0.682  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.980   0.138   0.582  1.00  0.00           C  
HETATM    3  S1  UNL     1       3.099   0.795  -0.843  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.334   0.652  -0.671  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.707  -0.498  -1.137  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.656  -0.670  -1.032  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.321  -1.806  -1.486  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.594  -2.856  -2.091  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.363   0.368  -0.435  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.840   0.219  -0.301  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.082  -0.743   0.851  1.00  0.00           C  
HETATM   12  N1  UNL     1      -4.496  -0.964   1.074  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.738   1.508   0.026  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.627   1.680  -0.080  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.320   2.782   0.354  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.824   3.921   0.971  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.363  -1.818   1.476  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.703  -1.608   0.889  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.093  -1.805  -0.281  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.064   0.297   0.407  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.726   0.647   1.525  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.281  -1.298  -1.603  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.273  -3.759  -2.123  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.353  -3.103  -1.566  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.302  -2.623  -3.150  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.251  -0.277  -1.213  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.360   1.177  -0.189  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.656  -1.719   0.534  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.612  -0.365   1.778  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.905  -0.241   1.709  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.688  -1.889   1.517  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.294   2.321   0.493  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.230   4.804   0.393  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.219   4.070   1.999  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.269   4.019   0.940  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4
CONECT    4    5    5   14
CONECT    5    6   22
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   23   24   25
CONECT    9   10   13
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   30   31
CONECT   13   14   14   32
CONECT   14   15
CONECT   15   16
CONECT   16   33   34   35
END

HMDB0245594
     RDKit          3D
2,5-Dimethoxy-4-(ethylthio)phenethylamine
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.7785   -1.3566    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.1385    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.7947   -0.8426 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    0.6516   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.4976   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.6703   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.8059   -1.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.8557   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.3684   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.2189   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -0.7431    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.9637    1.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    1.5077    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.6797   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.7819    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    3.9214    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -1.8183    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.6085    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -1.8055   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    0.2967    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    0.6475    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.2975   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -3.7591   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -3.1027   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.6231   -3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.2775   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    1.1773   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -1.7189    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -0.3653    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.2411    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -1.8891    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.3213    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.8044    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.0701    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    4.0195    0.9396 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-(Ethylsulphanyl)-2,5-dimethoxyphenyl]ethan-1-amine	HMDB
2,5-Dimethoxy-4-ethylthiophenethylamine	HMDB

Chemical Formula

C₁₂H₁₉NO₂S

Average Molecular Weight

241.35

Monoisotopic Molecular Weight

241.11365003

IUPAC Name

2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethan-1-amine

Traditional Name

2-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine

CAS Registry Number

Not Available

SMILES

CCSC1=C(OC)C=C(CCN)C(OC)=C1

InChI Identifier

InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3

InChI Key

HCWQGDLBIKOJPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

P-dimethoxybenzene
Dimethoxybenzene
Phenethylamine
Phenoxy compound
Aryl thioether
Anisole
2-arylethylamine
Thiophenol ether
Phenol ether
Alkyl aryl ether
Aralkylamine
Alkylarylthioether
Ether
Sulfenyl compound
Thioether
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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	2.4	ALOGPS
logP	1.95	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.48 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	69.77 m³·mol⁻¹	ChemAxon
Polarizability	27.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.084	30932474
DeepCCS	[M-H]-	149.634	30932474
DeepCCS	[M-2H]-	184.828	30932474
DeepCCS	[M+Na]+	160.424	30932474
AllCCS	[M+H]+	154.0	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	159.0	32859911
AllCCS	[M+HCOO]-	159.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethoxy-4-(ethylthio)phenethylamine	CCSC1=C(OC)C=C(CCN)C(OC)=C1	2758.4	Standard polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine	CCSC1=C(OC)C=C(CCN)C(OC)=C1	2065.4	Standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine	CCSC1=C(OC)C=C(CCN)C(OC)=C1	1911.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethoxy-4-(ethylthio)phenethylamine,1TMS,isomer #1	CCSC1=CC(OC)=C(CCN[Si](C)(C)C)C=C1OC	2095.0	Semi standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,1TMS,isomer #1	CCSC1=CC(OC)=C(CCN[Si](C)(C)C)C=C1OC	2105.8	Standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,1TMS,isomer #1	CCSC1=CC(OC)=C(CCN[Si](C)(C)C)C=C1OC	2632.3	Standard polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,2TMS,isomer #1	CCSC1=CC(OC)=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1OC	2247.5	Semi standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,2TMS,isomer #1	CCSC1=CC(OC)=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1OC	2253.5	Standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,2TMS,isomer #1	CCSC1=CC(OC)=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1OC	2569.2	Standard polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,1TBDMS,isomer #1	CCSC1=CC(OC)=C(CCN[Si](C)(C)C(C)(C)C)C=C1OC	2303.4	Semi standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,1TBDMS,isomer #1	CCSC1=CC(OC)=C(CCN[Si](C)(C)C(C)(C)C)C=C1OC	2278.4	Standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,1TBDMS,isomer #1	CCSC1=CC(OC)=C(CCN[Si](C)(C)C(C)(C)C)C=C1OC	2706.0	Standard polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,2TBDMS,isomer #1	CCSC1=CC(OC)=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	2710.4	Semi standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,2TBDMS,isomer #1	CCSC1=CC(OC)=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	2594.4	Standard non polar	33892256
2,5-Dimethoxy-4-(ethylthio)phenethylamine,2TBDMS,isomer #1	CCSC1=CC(OC)=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	2715.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7390000000-4f9ff329de4d5593f345	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 10V, Positive-QTOF	splash10-002f-1190000000-f42825842caec6b9b96c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 20V, Positive-QTOF	splash10-01tc-7790000000-02b4f4a80c656aa73372	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 40V, Positive-QTOF	splash10-08fr-9200000000-041c6373b98766f96d2f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 10V, Negative-QTOF	splash10-03dl-2190000000-a34a36733e6c14b4dc0c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 20V, Negative-QTOF	splash10-03di-8960000000-5c47517b11e42eb8217f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 40V, Negative-QTOF	splash10-03di-9800000000-86e71112176ea269e843	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 10V, Positive-QTOF	splash10-0006-0090000000-b8e19fe4b13aeb6f9387	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 20V, Positive-QTOF	splash10-004i-0690000000-9311c431be153ba07ea2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 40V, Positive-QTOF	splash10-03di-9400000000-2fa5ea5fc933cdc24d44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 10V, Negative-QTOF	splash10-0006-0090000000-5598d7c97e381a4d095d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 20V, Negative-QTOF	splash10-0btc-9140000000-9cf8e00c38f81bd77808	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(ethylthio)phenethylamine 40V, Negative-QTOF	splash10-08fr-9400000000-6ea37a1fed7994d69782	2021-10-12	Wishart Lab	View Spectrum

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16787961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12074193

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 2,5-Dimethoxy-4-(ethylthio)phenethylamine (HMDB0245594)

MOL for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

3D MOL for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

3D SDF for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

3D-SDF for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

PDB for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

3D PDB for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

SMILES for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

INCHI for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

Structure for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

3D Structure for HMDB0245594 (2,5-Dimethoxy-4-(ethylthio)phenethylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra