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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:30 UTC

Update Date

2021-09-26 22:58:15 UTC

HMDB ID

HMDB0248138

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alinidine

Description

Alinidine, also known as N-allylclonidine or ST-567-BR, 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 very few articles have been published on Alinidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alinidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alinidine 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

HMDB0248138
     RDKit          3D
Alinidine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.8910    3.6847    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.7416    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    1.8363   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.4345   -0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.0287   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.6234   -0.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -0.1305   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -1.5469   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.3221    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -0.4185   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.0187   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.6512   -2.7117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -1.8626   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -2.1464    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.5523    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.6886    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.0037    2.6866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    4.3868    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    3.7807   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    2.6508    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    2.0614   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    2.0174   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113   -0.0187   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.1778    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.0639    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -2.0077   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -2.0089    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -2.3174   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -2.8221    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.7866    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9  5  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1572004221603132D          

 17 18  0  0  0  0            999 V2000
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248138

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC(Cl)=C1N(CC=C)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)

> <INCHI_KEY>
OXTYVEUAQHPPMV-UHFFFAOYSA-N

> <FORMULA>
C12H13Cl2N3

> <MOLECULAR_WEIGHT>
270.16

> <EXACT_MASS>
269.0486528

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.233069231250518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichlorophenyl)-N-(prop-2-en-1-yl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.387271262333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.170182848299936

> <JCHEM_POLAR_SURFACE_AREA>
27.630000000000003

> <JCHEM_REFRACTIVITY>
72.4863

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alinidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248138
     RDKit          3D
Alinidine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.8910    3.6847    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.7416    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    1.8363   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.4345   -0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.0287   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.6234   -0.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -0.1305   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -1.5469   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.3221    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -0.4185   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.0187   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.6512   -2.7117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -1.8626   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -2.1464    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.5523    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.6886    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.0037    2.6866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    4.3868    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    3.7807   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    2.6508    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    2.0614   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    2.0174   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113   -0.0187   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.1778    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.0639    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -2.0077   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -2.0089    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -2.3174   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -2.8221    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.7866    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9  5  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      10.470   4.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.468   6.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.468   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.802   6.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.699  -0.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.239  -0.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.803   4.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       3.802   2.195   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       6.469   6.815   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       5.223   1.290   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       7.715   1.290   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       6.469   3.735   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7   15                                                       
CONECT    7    6   16                                                       
CONECT    8    2   17                                                       
CONECT    9    4   11   13                                                  
CONECT   10    5   11   14                                                  
CONECT   11    9   10   17                                                  
CONECT   12   15   16   17                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15    6   12                                                       
CONECT   16    7   12                                                       
CONECT   17    8   11   12                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0248138
HETATM    1  C1  UNL     1      -0.891   3.685   0.372  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.000   2.742   0.622  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.441   1.836  -0.444  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.182   0.434  -0.212  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.164  -0.029  -0.193  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.202   0.623  -0.569  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.407  -0.130  -0.421  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.890  -1.547  -0.280  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.567  -1.322   0.260  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.290  -0.418  -0.025  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.904  -1.019  -1.133  1.00  0.00           C  
HETATM   12 CL1  UNL     1       1.249  -0.651  -2.712  1.00  0.00          CL  
HETATM   13  C9  UNL     1       2.979  -1.863  -0.984  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.488  -2.146   0.261  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.878  -1.552   1.343  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.782  -0.689   1.225  1.00  0.00           C  
HETATM   17 CL2  UNL     1       1.077  -0.004   2.687  1.00  0.00          CL  
HETATM   18  H1  UNL     1      -1.260   4.387   1.113  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.294   3.781  -0.640  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.399   2.651   1.611  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.111   2.061  -1.413  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.530   2.017  -0.625  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.111  -0.019  -1.258  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.922   0.178   0.518  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.562  -2.064   0.435  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.847  -2.008  -1.269  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.054  -2.009   0.859  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.442  -2.317  -1.842  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.350  -2.822   0.390  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.292  -1.787   2.325  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   10
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   27
CONECT   10   11   11   16
CONECT   11   12   13
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17
END

HMDB0248138
     RDKit          3D
Alinidine
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.8910    3.6847    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.7416    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    1.8363   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    0.4345   -0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.0287   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.6234   -0.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -0.1305   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -1.5469   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.3221    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -0.4185   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.0187   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.6512   -2.7117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -1.8626   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -2.1464    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.5523    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.6886    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.0037    2.6866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    4.3868    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    3.7807   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    2.6508    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    2.0614   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    2.0174   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113   -0.0187   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.1778    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.0639    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -2.0077   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -2.0089    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -2.3174   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -2.8221    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.7866    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9  5  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(N-Allyl-N-(2,6-dichlorophenyl)amino)-2-imidazoline	HMDB
N-Allylclonidine	HMDB
ST-567-BR	HMDB

Chemical Formula

C₁₂H₁₃Cl₂N₃

Average Molecular Weight

270.16

Monoisotopic Molecular Weight

269.0486528

IUPAC Name

N-(2,6-dichlorophenyl)-N-(prop-2-en-1-yl)-4,5-dihydro-1H-imidazol-2-amine

Traditional Name

alinidine

CAS Registry Number

Not Available

SMILES

ClC1=CC=CC(Cl)=C1N(CC=C)C1=NCCN1

InChI Identifier

InChI=1S/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)

InChI Key

OXTYVEUAQHPPMV-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

1,3-dichlorobenzene
Aniline or substituted anilines
Aryl chloride
Aryl halide
2-imidazoline
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
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	2.93	ALOGPS
logP	3.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	27.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.49 m³·mol⁻¹	ChemAxon
Polarizability	26.23 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]+	153.106	30932474
DeepCCS	[M-H]-	150.748	30932474
DeepCCS	[M-2H]-	183.81	30932474
DeepCCS	[M+Na]+	159.2	30932474
AllCCS	[M+H]+	155.9	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	154.7	32859911
AllCCS	[M+HCOO]-	154.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alinidine	ClC1=CC=CC(Cl)=C1N(CC=C)C1=NCCN1	3094.5	Standard polar	33892256
Alinidine	ClC1=CC=CC(Cl)=C1N(CC=C)C1=NCCN1	2149.7	Standard non polar	33892256
Alinidine	ClC1=CC=CC(Cl)=C1N(CC=C)C1=NCCN1	2059.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alinidine,1TMS,isomer #1	C=CCN(C1=NCCN1[Si](C)(C)C)C1=C(Cl)C=CC=C1Cl	2235.1	Semi standard non polar	33892256
Alinidine,1TMS,isomer #1	C=CCN(C1=NCCN1[Si](C)(C)C)C1=C(Cl)C=CC=C1Cl	2154.4	Standard non polar	33892256
Alinidine,1TMS,isomer #1	C=CCN(C1=NCCN1[Si](C)(C)C)C1=C(Cl)C=CC=C1Cl	3407.8	Standard polar	33892256
Alinidine,1TBDMS,isomer #1	C=CCN(C1=NCCN1[Si](C)(C)C(C)(C)C)C1=C(Cl)C=CC=C1Cl	2418.5	Semi standard non polar	33892256
Alinidine,1TBDMS,isomer #1	C=CCN(C1=NCCN1[Si](C)(C)C(C)(C)C)C1=C(Cl)C=CC=C1Cl	2353.3	Standard non polar	33892256
Alinidine,1TBDMS,isomer #1	C=CCN(C1=NCCN1[Si](C)(C)C(C)(C)C)C1=C(Cl)C=CC=C1Cl	3455.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alinidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fur-6590000000-ea12f61568dfcf58c7cd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alinidine 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 - Alinidine 10V, Positive-QTOF	splash10-00di-1090000000-7c075adfb64a5cc7d4f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 20V, Positive-QTOF	splash10-008c-2090000000-cccd1c3ca3ab44267780	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 40V, Positive-QTOF	splash10-00lu-9000000000-998a6c1ff61b8419635e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 10V, Negative-QTOF	splash10-014i-0090000000-05129a7cd924808d9e84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 20V, Negative-QTOF	splash10-004i-0190000000-a2805899bc44ad8751f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 40V, Negative-QTOF	splash10-001i-2940000000-e22e81cccd80c87a512f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 10V, Positive-QTOF	splash10-00di-0090000000-0e132e953ac661437c87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 20V, Positive-QTOF	splash10-00e9-0090000000-1994572bafc885f03ea7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 40V, Positive-QTOF	splash10-01b9-1910000000-5760b57546dd4559b18e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 10V, Negative-QTOF	splash10-004i-0390000000-71b55011bc86c2938615	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 20V, Negative-QTOF	splash10-004l-2490000000-4d57ad1d73dced838ba0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alinidine 40V, Negative-QTOF	splash10-001i-9110000000-cf81bacfdb21fe1b291b	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

C00026351

Chemspider ID

33429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alinidine

METLIN ID

Not Available

PubChem Compound

36354

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 Alinidine (HMDB0248138)

MOL for HMDB0248138 (Alinidine)

3D MOL for HMDB0248138 (Alinidine)

3D SDF for HMDB0248138 (Alinidine)

3D-SDF for HMDB0248138 (Alinidine)

PDB for HMDB0248138 (Alinidine)

3D PDB for HMDB0248138 (Alinidine)

SMILES for HMDB0248138 (Alinidine)

INCHI for HMDB0248138 (Alinidine)

Structure for HMDB0248138 (Alinidine)

3D Structure for HMDB0248138 (Alinidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra