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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:22:09 UTC

Update Date

2021-09-26 23:01:48 UTC

HMDB ID

HMDB0250365

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clorgiline

Description

Clorgiline, also known as m & b 9302, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Clorgiline is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Clorgiline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clorgiline 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

HMDB0250365
     RDKit          3D
Clorgiline
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.8508    1.4233   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    1.0418   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.5814    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.6786    0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -1.6703    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -1.1018    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.2224    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2312   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.5033   -0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.5281   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.3563    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -0.3324    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    0.5927    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    0.6317    0.4572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    1.4947   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    1.4676   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.6598   -2.3138 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741    1.7703   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.4775    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    1.3860    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -1.9584    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -1.1897   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -2.5887   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.0906    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -2.1211    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.8158    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.5164    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.0519   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.3176   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.1341    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -1.0350    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    2.2226   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 10  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
M  END

MLG
  Mrv0541 02231217212D          

 17 17  0  0  0  0            999 V2000
   -1.9619   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.3723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.1027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    0.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250365

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

> <INCHI_KEY>
BTFHLQRNAMSNLC-UHFFFAOYSA-N

> <FORMULA>
C13H15Cl2NO

> <MOLECULAR_WEIGHT>
272.17

> <EXACT_MASS>
271.053069521

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.351271571215335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.330351210333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.395408528659175

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
72.59550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clorgyline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250365
     RDKit          3D
Clorgiline
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.8508    1.4233   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    1.0418   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.5814    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.6786    0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -1.6703    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -1.1018    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.2224    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2312   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.5033   -0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.5281   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.3563    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -0.3324    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    0.5927    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    0.6317    0.4572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    1.4947   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    1.4676   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.6598   -2.3138 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741    1.7703   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.4775    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    1.3860    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -1.9584    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -1.1897   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -2.5887   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.0906    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -2.1211    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.8158    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.5164    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.0519   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.3176   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.1341    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -1.0350    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    2.2226   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 10  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: MLG                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.662  -1.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.996  -2.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.329  -1.792   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -7.663  -2.562   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -6.329  -0.252   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.996   0.518   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -4.996   2.058   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -3.662  -0.252   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.328   0.518   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.339   0.518   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.995  -0.252   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.673  -0.252   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.006   0.518   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.006   2.058   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.340  -0.252   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.674   0.518   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.007   1.288   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    1    6    9                                                  
CONECT    9    8   11                                                       
CONECT   10   11   12                                                       
CONECT   11    9   10                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0250365
HETATM    1  C1  UNL     1      -4.851   1.423  -1.274  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.129   1.042  -0.394  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.216   0.581   0.682  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.641  -0.679   0.277  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.690  -1.670   0.270  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.517  -1.102   1.069  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.280  -0.222   0.868  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.163  -0.231  -0.556  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.254   0.503  -0.905  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.551   0.528  -0.592  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.104  -0.356   0.295  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.460  -0.332   0.622  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.273   0.593   0.050  1.00  0.00           C  
HETATM   14 CL1  UNL     1       6.995   0.632   0.457  1.00  0.00          CL  
HETATM   15  C12 UNL     1       4.754   1.495  -0.843  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.414   1.468  -1.163  1.00  0.00           C  
HETATM   17 CL2  UNL     1       2.847   2.660  -2.314  1.00  0.00          CL  
HETATM   18  H1  UNL     1      -5.474   1.770  -2.050  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.817   0.477   1.631  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.506   1.386   0.850  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.986  -1.958   1.313  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.617  -1.190  -0.161  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.416  -2.589  -0.262  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.809  -1.091   2.143  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.245  -2.121   0.716  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.603   0.816   1.152  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.453  -0.516   1.612  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.741  -0.052  -1.199  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.405  -1.318  -0.785  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.555  -1.134   0.800  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.897  -1.035   1.327  1.00  0.00           H  
HETATM   32  H15 UNL     1       5.412   2.223  -1.288  1.00  0.00           H  
CONECT    1    2    2    2   18
CONECT    2    3
CONECT    3    4   19   20
CONECT    4    5    6
CONECT    5   21   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   15   16   16   32
CONECT   16   17
END

HMDB0250365
     RDKit          3D
Clorgiline
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.8508    1.4233   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    1.0418   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.5814    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.6786    0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -1.6703    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -1.1018    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.2224    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2312   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.5033   -0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.5281   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.3563    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -0.3324    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    0.5927    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    0.6317    0.4572 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    1.4947   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    1.4676   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.6598   -2.3138 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741    1.7703   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.4775    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    1.3860    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -1.9584    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -1.1897   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -2.5887   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.0906    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -2.1211    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.8158    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.5164    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -0.0519   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.3176   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.1341    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -1.0350    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    2.2226   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 10  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Clorgilina	ChEBI
Clorgilinum	ChEBI
m & b 9302	ChEBI
m And b 9302	ChEBI
M&B 9302	ChEBI
N-(3-(2,4-Dichlorophenoxy)propyl)-N-methyl-2-propynylamine	ChEBI
N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine	ChEBI
Clorgyline	Kegg
Clorgiline	ChEBI
Chlorgyline	MeSH
Clorgilin	MeSH

Chemical Formula

C₁₃H₁₅Cl₂NO

Average Molecular Weight

272.17

Monoisotopic Molecular Weight

271.053069521

IUPAC Name

[3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine

Traditional Name

clorgyline

CAS Registry Number

Not Available

SMILES

CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C

InChI Identifier

InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

InChI Key

BTFHLQRNAMSNLC-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

Phenoxy compound
1,3-dichlorobenzene
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Acetylide
Ether
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

terminal acetylenic compound (CHEBI:3763 )
tertiary amino compound (CHEBI:3763 )
aromatic ether (CHEBI:3763 )
dichlorobenzene (CHEBI:3763 )
a small molecule (CPD-7656 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250365)

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	3.71	ALOGPS
logP	3.33	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.6 m³·mol⁻¹	ChemAxon
Polarizability	28.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.248	30932474
DeepCCS	[M-H]-	148.616	30932474
DeepCCS	[M-2H]-	185.594	30932474
DeepCCS	[M+Na]+	161.133	30932474
AllCCS	[M+H]+	157.6	32859911
AllCCS	[M+H-H2O]+	154.2	32859911
AllCCS	[M+NH4]+	160.7	32859911
AllCCS	[M+Na]+	161.6	32859911
AllCCS	[M-H]-	159.3	32859911
AllCCS	[M+Na-2H]-	159.6	32859911
AllCCS	[M+HCOO]-	160.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clorgiline	CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C	2670.6	Standard polar	33892256
Clorgiline	CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C	1913.4	Standard non polar	33892256
Clorgiline	CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C	1894.8	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 - Clorgiline GC-MS (Non-derivatized) - 70eV, Positive	splash10-00m0-9310000000-039232a20e1603d993e1	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clorgiline 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 - Clorgiline 10V, Negative-QTOF	splash10-00di-0490000000-91d2d3ff1ca4945b35ac	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 20V, Negative-QTOF	splash10-03di-3950000000-63dc5e75bb5bf337d3a7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 40V, Negative-QTOF	splash10-03di-3900000000-daec5815257409bff640	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 10V, Negative-QTOF	splash10-00di-1290000000-bbe2f45b6a82ae1753f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 20V, Negative-QTOF	splash10-03di-3900000000-b08215e3ec8d1fae367a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 40V, Negative-QTOF	splash10-03di-6900000000-2bca53ec72927c52ece1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 10V, Positive-QTOF	splash10-00di-0290000000-630c99ca95601d46c65c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 20V, Positive-QTOF	splash10-0ir0-3890000000-2eec294adcd3e4828457	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 40V, Positive-QTOF	splash10-03dl-9710000000-c8f945655c58ddbbb9fe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 10V, Positive-QTOF	splash10-00di-0090000000-8d489f05dec0b81a6168	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 20V, Positive-QTOF	splash10-03k9-8950000000-cfede45198cd5ba6ea6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clorgiline 40V, Positive-QTOF	splash10-03yi-9820000000-128c9d8f27b4cd48ad7c	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

DB04017

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11685

BioCyc ID

CPD-7656

BiGG ID

Not Available

Wikipedia Link

Clorgiline

METLIN ID

Not Available

PubChem Compound

4380

PDB ID

Not Available

ChEBI ID

3763

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 Clorgiline (HMDB0250365)

MOL for HMDB0250365 (Clorgiline)

3D MOL for HMDB0250365 (Clorgiline)

3D SDF for HMDB0250365 (Clorgiline)

3D-SDF for HMDB0250365 (Clorgiline)

PDB for HMDB0250365 (Clorgiline)

3D PDB for HMDB0250365 (Clorgiline)

SMILES for HMDB0250365 (Clorgiline)

INCHI for HMDB0250365 (Clorgiline)

Structure for HMDB0250365 (Clorgiline)

3D Structure for HMDB0250365 (Clorgiline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra