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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:12:25 UTC

Update Date

2021-09-26 22:53:21 UTC

HMDB ID

HMDB0245102

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline

Description

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline, also known as 2-DETPQ or ici 169369 hydrochloride, belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a significant number of articles have been published on 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-((2-(dimethylamino)ethyl)thio)-3-phenylquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline 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

HMDB0245102
     RDKit          3D
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
 42 44  0  0  0  0  0  0  0  0999 V2000
    4.6860   -0.7329    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3050   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.5779    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.2108    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.1027    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.2936    1.3321 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.0551    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    1.1630    1.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    2.1124    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    3.3583    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    4.3109    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    3.9580    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    2.7147   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.7452    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    0.5137   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -0.4202   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -1.7602   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.8824   -2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -3.1319   -2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -4.2798   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -4.1669   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -2.9250   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -0.4175    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -0.8999    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -1.6499   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    2.1237   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    2.1820    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    1.4681    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.0710    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    0.1849    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -1.1541   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.9206    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    3.5656    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    5.2838    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    4.6959   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    2.4132   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.2563   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.9974   -2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -3.2039   -3.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -5.2768   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -5.0751   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -2.8683    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16  7  1  0
 22 17  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv1652309112100122D          

 22 24  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245102

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCSC1=NC2=CC=CC=C2C=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3

> <INCHI_KEY>
HYOLQGVNMQNERE-UHFFFAOYSA-N

> <FORMULA>
C19H20N2S

> <MOLECULAR_WEIGHT>
308.44

> <EXACT_MASS>
308.134719826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7281284520832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[(3-phenylquinolin-2-yl)sulfanyl]ethyl})amine

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.7597595996666655

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.467364230812745

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
96.41020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl({2-[(3-phenylquinolin-2-yl)sulfanyl]ethyl})amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245102
     RDKit          3D
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
 42 44  0  0  0  0  0  0  0  0999 V2000
    4.6860   -0.7329    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3050   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.5779    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.2108    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.1027    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.2936    1.3321 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.0551    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    1.1630    1.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    2.1124    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    3.3583    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    4.3109    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    3.9580    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    2.7147   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.7452    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    0.5137   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -0.4202   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -1.7602   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.8824   -2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -3.1319   -2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -4.2798   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -4.1669   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -2.9250   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -0.4175    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -0.8999    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -1.6499   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    2.1237   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    2.1820    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    1.4681    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.0710    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    0.1849    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -1.1541   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.9206    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    3.5656    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    5.2838    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    4.6959   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    2.4132   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.2563   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.9974   -2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -3.2039   -3.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -5.2768   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -5.0751   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -2.8683    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16  7  1  0
 22 17  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       6.668  -6.930   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0245102
HETATM    1  C1  UNL     1       4.686  -0.733   0.321  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.763   0.305  -0.143  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.436   1.578   0.078  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.572   0.211   0.677  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.884  -1.103   0.330  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.363  -1.294   1.332  1.00  0.00           S  
HETATM    7  C5  UNL     1      -0.829  -0.055   0.837  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.879   1.163   1.406  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.778   2.112   1.032  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.820   3.358   1.627  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.743   4.311   1.235  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.620   3.958   0.224  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.568   2.715  -0.359  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.643   1.745   0.025  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.629   0.514  -0.586  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.696  -0.420  -0.173  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.630  -1.760  -0.766  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.624  -1.882  -2.135  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.563  -3.132  -2.761  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.510  -4.280  -2.017  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.517  -4.167  -0.643  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.576  -2.925  -0.030  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.748  -0.417   0.164  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.473  -0.900   1.388  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.443  -1.650  -0.271  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.524   2.124  -0.882  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.811   2.182   0.802  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.419   1.468   0.551  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.891   1.071   0.509  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.894   0.185   1.753  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.647  -1.154  -0.745  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.600  -1.921   0.549  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.108   3.566   2.413  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.767   5.284   1.706  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.342   4.696  -0.085  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.250   2.413  -1.161  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.322   0.256  -1.373  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.666  -0.997  -2.718  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.556  -3.204  -3.840  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.462  -5.277  -2.465  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.471  -5.075  -0.046  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.584  -2.868   1.053  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4
CONECT    3   26   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15
CONECT   15   16   16   37
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   42
END

HMDB0245102
     RDKit          3D
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
 42 44  0  0  0  0  0  0  0  0999 V2000
    4.6860   -0.7329    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3050   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.5779    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.2108    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.1027    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.2936    1.3321 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.0551    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    1.1630    1.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    2.1124    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    3.3583    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    4.3109    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    3.9580    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    2.7147   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.7452    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    0.5137   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -0.4202   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -1.7602   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.8824   -2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -3.1319   -2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -4.2798   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -4.1669   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -2.9250   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -0.4175    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -0.8999    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -1.6499   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    2.1237   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    2.1820    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    1.4681    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.0710    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    0.1849    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -1.1541   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.9206    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    3.5656    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    5.2838    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    4.6959   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503    2.4132   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.2563   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.9974   -2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -3.2039   -3.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -5.2768   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -5.0751   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -2.8683    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16  7  1  0
 22 17  1  0
 14  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethyl({2-[(3-phenylquinolin-2-yl)sulphanyl]ethyl})amine	HMDB
2-DETPQ	HMDB
ICI 169369 hydrochloride	HMDB

Chemical Formula

C₁₉H₂₀N₂S

Average Molecular Weight

308.44

Monoisotopic Molecular Weight

308.134719826

IUPAC Name

dimethyl({2-[(3-phenylquinolin-2-yl)sulfanyl]ethyl})amine

Traditional Name

dimethyl({2-[(3-phenylquinolin-2-yl)sulfanyl]ethyl})amine

CAS Registry Number

Not Available

SMILES

CN(C)CCSC1=NC2=CC=CC=C2C=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3

InChI Key

HYOLQGVNMQNERE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
3-phenylpyridine
Aryl thioether
Alkylarylthioether
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Sulfenyl compound
Thioether
Azacycle
Amine
Hydrocarbon derivative
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.54	ALOGPS
logP	4.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.41 m³·mol⁻¹	ChemAxon
Polarizability	35.73 Å³	ChemAxon
Number of Rings	3	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]+	170.378	30932474
DeepCCS	[M-H]-	168.02	30932474
DeepCCS	[M-2H]-	200.906	30932474
DeepCCS	[M+Na]+	176.471	30932474
AllCCS	[M+H]+	172.2	32859911
AllCCS	[M+H-H2O]+	168.8	32859911
AllCCS	[M+NH4]+	175.4	32859911
AllCCS	[M+Na]+	176.3	32859911
AllCCS	[M-H]-	178.3	32859911
AllCCS	[M+Na-2H]-	177.8	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline	CN(C)CCSC1=NC2=CC=CC=C2C=C1C1=CC=CC=C1	3505.0	Standard polar	33892256
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline	CN(C)CCSC1=NC2=CC=CC=C2C=C1C1=CC=CC=C1	2553.4	Standard non polar	33892256
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline	CN(C)CCSC1=NC2=CC=CC=C2C=C1C1=CC=CC=C1	2581.1	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 - 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9460000000-2e57aedd4abec68e0e4c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline 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-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline 10V, Positive-QTOF	splash10-0a4i-0039000000-8aec2ccb45349d8247fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline 20V, Positive-QTOF	splash10-0bt9-2096000000-b3584e8fb98ad579d1e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline 40V, Positive-QTOF	splash10-00di-9120000000-1fb56a7186d21483b6b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline 10V, Negative-QTOF	splash10-0a4r-0069000000-cb305c42294212efd68c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline 20V, Negative-QTOF	splash10-000i-1090000000-9588c9d6b845caeb30c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline 40V, Negative-QTOF	splash10-000i-1390000000-cb301008bb2a3b4097f6	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

109032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122265

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-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline (HMDB0245102)

MOL for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

3D MOL for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

3D SDF for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

3D-SDF for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

PDB for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

3D PDB for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

SMILES for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

INCHI for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

Structure for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

3D Structure for HMDB0245102 (2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra