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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:05:18 UTC

Update Date

2021-09-26 23:01:22 UTC

HMDB ID

HMDB0250114

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlorethylclonidine

Description

Chlorethylclonidine belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a small amount of articles have been published on Chlorethylclonidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorethylclonidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorethylclonidine 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

HMDB0250114
     RDKit          3D
Chlorethylclonidine
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.3172   -0.0559   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.4895   -0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -0.3912    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833    1.0200    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341    1.9856   -0.8309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -1.3236    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.7241    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -1.3533   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6969   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.5468   -0.6112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    0.5732    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    1.2507    0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    0.6860    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.8598   -1.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.1658   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -0.4442    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.1439    0.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    1.1647    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.7986    1.6105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    0.5470    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.9067   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.8117   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -0.0839   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.9113    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -0.8522   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    0.9412    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.5402    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -1.6084    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.2696   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -2.3488   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    2.2316    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -0.5668   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    0.9617   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -0.0652    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -1.5570    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -0.4806    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    1.0923    1.2372 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
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
 20  7  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
M  END


  Mrv1652309112109052D          

 20 21  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   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
    6.3832   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 Cl  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
  2  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
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250114

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)

> <INCHI_KEY>
XFDVJGKSQRUEEM-UHFFFAOYSA-N

> <FORMULA>
C13H17Cl3N4

> <MOLECULAR_WEIGHT>
335.66

> <EXACT_MASS>
334.0518797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.807688996860726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.0909753146666668

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.917196281535838

> <JCHEM_POLAR_SURFACE_AREA>
39.66

> <JCHEM_REFRACTIVITY>
86.9748

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroethylclonidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250114
     RDKit          3D
Chlorethylclonidine
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.3172   -0.0559   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.4895   -0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -0.3912    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833    1.0200    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341    1.9856   -0.8309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -1.3236    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.7241    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -1.3533   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6969   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.5468   -0.6112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    0.5732    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    1.2507    0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    0.6860    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.8598   -1.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.1658   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -0.4442    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.1439    0.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    1.1647    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.7986    1.6105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    0.5470    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.9067   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.8117   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -0.0839   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.9113    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -0.8522   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    0.9412    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.5402    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -1.6084    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.2696   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -2.3488   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    2.2316    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -0.5668   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    0.9617   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -0.0652    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -1.5570    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -0.4806    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    1.0923    1.2372 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
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
 20  7  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       0.000  -4.620   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       8.002  -9.240   0.000  0.00  0.00          Cl+0
HETATM   14  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.915 -10.145   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.439 -11.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.899 -11.610   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.424 -10.145   0.000  0.00  0.00           N+0
HETATM   20 Cl   UNK     0      10.669  -4.620   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20    9                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0250114
HETATM    1  C1  UNL     1      -3.317  -0.056  -1.593  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.464  -0.490  -0.263  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.720  -0.391   0.364  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.183   1.020   0.637  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -5.334   1.986  -0.831  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -2.478  -1.324   0.302  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.122  -0.724   0.341  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.016  -1.353  -0.110  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.238  -0.697  -0.027  1.00  0.00           C  
HETATM   10 CL2  UNL     1       2.637  -1.547  -0.611  1.00  0.00          CL  
HETATM   11  C8  UNL     1       1.376   0.573   0.491  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.605   1.251   0.582  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.841   0.686   0.146  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.360   0.860  -1.022  1.00  0.00           N  
HETATM   15  C10 UNL     1       5.608   0.166  -1.163  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.861  -0.444   0.170  1.00  0.00           C  
HETATM   17  N4  UNL     1       4.677  -0.144   0.932  1.00  0.00           N  
HETATM   18  C12 UNL     1       0.196   1.165   0.933  1.00  0.00           C  
HETATM   19 CL3  UNL     1       0.309   2.799   1.610  1.00  0.00          CL  
HETATM   20  C13 UNL     1      -1.017   0.547   0.865  1.00  0.00           C  
HETATM   21  H1  UNL     1      -2.783   0.907  -1.723  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.675  -0.812  -2.135  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.287  -0.084  -2.114  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.674  -0.911   1.344  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.501  -0.852  -0.282  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.206   0.941   1.080  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.570   1.540   1.377  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.783  -1.608   1.329  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.391  -2.270  -0.282  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.079  -2.349  -0.518  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.589   2.232   0.998  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.606  -0.567  -1.998  1.00  0.00           H  
HETATM   33  H13 UNL     1       6.391   0.962  -1.340  1.00  0.00           H  
HETATM   34  H14 UNL     1       6.775  -0.065   0.677  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.905  -1.557   0.037  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.479  -0.481   1.889  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.885   1.092   1.237  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    6
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    6    7   28   29
CONECT    7    8    8   20
CONECT    8    9   30
CONECT    9   10   11   11
CONECT   11   12   18
CONECT   12   13   31
CONECT   13   14   14   17
CONECT   14   15
CONECT   15   16   32   33
CONECT   16   17   34   35
CONECT   17   36
CONECT   18   19   20   20
CONECT   20   37
END

HMDB0250114
     RDKit          3D
Chlorethylclonidine
 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.3172   -0.0559   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.4895   -0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199   -0.3912    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833    1.0200    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341    1.9856   -0.8309 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -1.3236    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.7241    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -1.3533   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6969   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.5468   -0.6112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    0.5732    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    1.2507    0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    0.6860    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.8598   -1.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.1658   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -0.4442    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.1439    0.9317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    1.1647    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    2.7986    1.6105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    0.5470    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.9067   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.8117   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -0.0839   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -0.9113    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -0.8522   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    0.9412    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.5402    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -1.6084    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -2.2696   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -2.3488   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    2.2316    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -0.5668   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    0.9617   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -0.0652    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -1.5570    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -0.4806    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    1.0923    1.2372 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
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
 20  7  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chloroethylclonidine	MeSH

Chemical Formula

C₁₃H₁₇Cl₃N₄

Average Molecular Weight

335.66

Monoisotopic Molecular Weight

334.0518797

IUPAC Name

N-(2,6-dichloro-4-{[(2-chloroethyl)(methyl)amino]methyl}phenyl)-4,5-dihydro-1H-imidazol-2-amine

Traditional Name

chloroethylclonidine

CAS Registry Number

Not Available

SMILES

CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

InChI Identifier

InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)

InChI Key

XFDVJGKSQRUEEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Benzylamine
1,3-dichlorobenzene
Phenylmethylamine
Aniline or substituted anilines
Aralkylamine
Aryl chloride
Aryl halide
2-imidazoline
Guanidine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Hydrocarbon derivative
Alkyl halide
Alkyl chloride
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.18	ALOGPS
logP	3.09	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	39.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.97 m³·mol⁻¹	ChemAxon
Polarizability	33.81 Å³	ChemAxon
Number of Rings	2	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]+	173.389	30932474
DeepCCS	[M-H]-	171.031	30932474
DeepCCS	[M-2H]-	203.917	30932474
DeepCCS	[M+Na]+	179.482	30932474
AllCCS	[M+H]+	169.9	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	172.7	32859911
AllCCS	[M+Na]+	173.6	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.7	32859911
AllCCS	[M+HCOO]-	172.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorethylclonidine	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	3687.4	Standard polar	33892256
Chlorethylclonidine	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	2682.8	Standard non polar	33892256
Chlorethylclonidine	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1	2812.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chlorethylclonidine,1TMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C)C(Cl)=C1	2677.0	Semi standard non polar	33892256
Chlorethylclonidine,1TMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C)C(Cl)=C1	2559.2	Standard non polar	33892256
Chlorethylclonidine,1TMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C)C(Cl)=C1	4973.3	Standard polar	33892256
Chlorethylclonidine,1TMS,isomer #2	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C)C(Cl)=C1	2774.0	Semi standard non polar	33892256
Chlorethylclonidine,1TMS,isomer #2	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C)C(Cl)=C1	2642.9	Standard non polar	33892256
Chlorethylclonidine,1TMS,isomer #2	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C)C(Cl)=C1	4372.9	Standard polar	33892256
Chlorethylclonidine,2TMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	2638.2	Semi standard non polar	33892256
Chlorethylclonidine,2TMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	2568.9	Standard non polar	33892256
Chlorethylclonidine,2TMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	3787.2	Standard polar	33892256
Chlorethylclonidine,1TBDMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C(C)(C)C)C(Cl)=C1	2856.2	Semi standard non polar	33892256
Chlorethylclonidine,1TBDMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C(C)(C)C)C(Cl)=C1	2779.4	Standard non polar	33892256
Chlorethylclonidine,1TBDMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2)[Si](C)(C)C(C)(C)C)C(Cl)=C1	4897.5	Standard polar	33892256
Chlorethylclonidine,1TBDMS,isomer #2	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C(C)(C)C)C(Cl)=C1	2967.9	Semi standard non polar	33892256
Chlorethylclonidine,1TBDMS,isomer #2	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C(C)(C)C)C(Cl)=C1	2841.4	Standard non polar	33892256
Chlorethylclonidine,1TBDMS,isomer #2	CN(CCCl)CC1=CC(Cl)=C(NC2=NCCN2[Si](C)(C)C(C)(C)C)C(Cl)=C1	4379.1	Standard polar	33892256
Chlorethylclonidine,2TBDMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	2984.2	Semi standard non polar	33892256
Chlorethylclonidine,2TBDMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	2990.6	Standard non polar	33892256
Chlorethylclonidine,2TBDMS,isomer #1	CN(CCCl)CC1=CC(Cl)=C(N(C2=NCCN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	3738.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorethylclonidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2091000000-245c88873b6cab1cdc8c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorethylclonidine 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 - Chlorethylclonidine 10V, Positive-QTOF	splash10-000i-0009000000-94460c9745b95ff77468	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorethylclonidine 20V, Positive-QTOF	splash10-000f-0095000000-8b20e84c9ca7fbdec8f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorethylclonidine 40V, Positive-QTOF	splash10-0kgc-2290000000-b371baf2630032990d01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorethylclonidine 10V, Negative-QTOF	splash10-001i-0029000000-d3b88b43d15399433759	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorethylclonidine 20V, Negative-QTOF	splash10-001i-9017000000-ac90f043d9acc446dae9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorethylclonidine 40V, Negative-QTOF	splash10-001i-9002000000-498e07cb2c2b5f9703da	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

94725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104973

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 Chlorethylclonidine (HMDB0250114)

MOL for HMDB0250114 (Chlorethylclonidine)

3D MOL for HMDB0250114 (Chlorethylclonidine)

3D SDF for HMDB0250114 (Chlorethylclonidine)

3D-SDF for HMDB0250114 (Chlorethylclonidine)

PDB for HMDB0250114 (Chlorethylclonidine)

3D PDB for HMDB0250114 (Chlorethylclonidine)

SMILES for HMDB0250114 (Chlorethylclonidine)

INCHI for HMDB0250114 (Chlorethylclonidine)

Structure for HMDB0250114 (Chlorethylclonidine)

3D Structure for HMDB0250114 (Chlorethylclonidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra