Hmdb loader

Showing metabocard for Loreclezole (HMDB0254162)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:20:56 UTC
Update Date2021-09-26 23:07:58 UTC
HMDB IDHMDB0254162
Secondary Accession NumbersNone
Metabolite Identification
Common NameLoreclezole
DescriptionLoreclezole 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 significant number of articles have been published on Loreclezole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Loreclezole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Loreclezole 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254162 (Loreclezole)

  Mrv1652309112115212D          

 16 17  0  0  0  0            999 V2000
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
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3D MOL for HMDB0254162 (Loreclezole)

HMDB0254162
     RDKit          3D
Loreclezole
 22 23  0  0  0  0  0  0  0  0999 V2000
    0.9168   -0.1917    1.9113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.0138    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.0752   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.0243   -0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.9061    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -0.4958    0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.6457    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    0.9669   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    0.0072    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.1099    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -0.0965    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.0304   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.0473   -0.3129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    0.1454   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    0.1324   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.2883   -2.6609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.1848   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.7626    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    1.1818    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.2111    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.1912    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    0.2490   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  8  4  1  0
 15  9  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0254162 (Loreclezole)

  Mrv1652309112115212D          

 16 17  0  0  0  0            999 V2000
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254162

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(=CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H

> <INCHI_KEY>
XGLHZTBDUXXHOM-UHFFFAOYSA-N

> <FORMULA>
C10H6Cl3N3

> <MOLECULAR_WEIGHT>
274.53

> <EXACT_MASS>
272.9627303

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
24.858472400930992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1H-1,2,4-triazole

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.184552051

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.950171837756189

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
77.922

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254162 (Loreclezole)

HMDB0254162
     RDKit          3D
Loreclezole
 22 23  0  0  0  0  0  0  0  0999 V2000
    0.9168   -0.1917    1.9113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.0138    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.0752   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.0243   -0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.9061    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -0.4958    0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    0.6457    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    0.9669   -0.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    0.0072    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -0.1099    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -0.0965    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.0304   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.0473   -0.3129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    0.1454   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    0.1324   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.2883   -2.6609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.1848   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.7626    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    1.1818    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.2111    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.1912    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111    0.2490   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  8  4  1  0
 15  9  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0254162 (Loreclezole)

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      -5.136  10.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.136   8.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.469   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.803   8.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.803  10.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.469  11.205   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -6.469  12.745   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      -9.137   8.125   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      -6.469   6.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.136   5.815   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.136   4.275   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.890   3.370   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.366   1.905   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.906   1.905   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -6.381   3.370   0.000  0.00  0.00           N+0
HETATM   16 Cl   UNK     0      -7.803   5.815   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0254162 (Loreclezole)

COMPND    HMDB0254162
HETATM    1 CL1  UNL     1       0.917  -0.192   1.911  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.338  -0.014   0.212  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.290   0.075  -0.649  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.666   0.024  -0.175  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.232  -0.906   0.604  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.525  -0.496   0.755  1.00  0.00           N  
HETATM    7  C4  UNL     1       4.697   0.646   0.077  1.00  0.00           C  
HETATM    8  N3  UNL     1       3.529   0.967  -0.503  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.098   0.007   0.026  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.939  -0.110   1.153  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.304  -0.097   1.038  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.952   0.030  -0.168  1.00  0.00           C  
HETATM   13 CL2  UNL     1      -5.687   0.047  -0.313  1.00  0.00          CL  
HETATM   14  C9  UNL     1      -3.158   0.145  -1.275  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.750   0.132  -1.164  1.00  0.00           C  
HETATM   16 CL3  UNL     1      -0.844   0.288  -2.661  1.00  0.00          CL  
HETATM   17  H1  UNL     1       1.122   0.185  -1.697  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.739  -1.763   0.996  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.629   1.182   0.032  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.439  -0.211   2.115  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.900  -0.191   1.948  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.611   0.249  -2.260  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    9
CONECT    3    4   17
CONECT    4    5    8
CONECT    5    6    6   18
CONECT    6    7
CONECT    7    8    8   19
CONECT    9   10   10   15
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13   14
CONECT   14   15   15   22
CONECT   15   16
END
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SMILES for HMDB0254162 (Loreclezole)

ClC(=CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
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INCHI for HMDB0254162 (Loreclezole)

InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H6Cl3N3
Average Molecular Weight274.53
Monoisotopic Molecular Weight272.9627303
IUPAC Name1-[2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1H-1,2,4-triazole
Traditional Name1-[2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
CAS Registry NumberNot Available
SMILES
ClC(=CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
InChI Identifier
InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H
InChI KeyXGLHZTBDUXXHOM-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Styrene
  • Aryl chloride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azacycle
  • Chloroalkene
  • Haloalkene
  • Vinyl chloride
  • Vinyl halide
  • Organoheterocyclic compound
  • Organochloride
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64437
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLoreclezole
METLIN IDNot Available
PubChem Compound71333
PDB IDNot Available
ChEBI ID92491
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]