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Showing metabocard for Clopidol (HMDB0250359)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:21:49 UTC
Update Date2021-09-26 23:01:47 UTC
HMDB IDHMDB0250359
Secondary Accession NumbersNone
Metabolite Identification
Common NameClopidol
DescriptionClopidol, also known as meticlorpindol, belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. Clopidol is a drug. Based on a literature review a significant number of articles have been published on Clopidol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clopidol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clopidol 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 HMDB0250359 (Clopidol)

  Mrv1572001261616572D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
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3D MOL for HMDB0250359 (Clopidol)

HMDB0250359
     RDKit          3D
Clopidol
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5718   -0.5261   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.0178   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.7993   -0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.3530   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -1.2376   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.9644    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    1.5425    0.4839 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    1.8006    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    3.0001    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.3018    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    2.3309    0.6282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.5057    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.1842   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.5164   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.7959   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.0253    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -2.3057   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.0418   -1.2830 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
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10  2  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
M  END
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3D SDF for HMDB0250359 (Clopidol)

  Mrv1572001261616572D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250359

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(Cl)C(=O)C(Cl)=C(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)

> <INCHI_KEY>
ZDPIZLCVJAAHHR-UHFFFAOYSA-N

> <FORMULA>
C7H7Cl2NO

> <MOLECULAR_WEIGHT>
192.04

> <EXACT_MASS>
190.9904692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
17.576645117580544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-2,6-dimethyl-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.9994683706666667

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.466514649847

> <JCHEM_PKA_STRONGEST_BASIC>
-8.49566330188144

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
48.8372

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coyden

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250359 (Clopidol)

HMDB0250359
     RDKit          3D
Clopidol
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5718   -0.5261   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.0178   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.7993   -0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.3530   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -1.2376   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.9644    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    1.5425    0.4839 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    1.8006    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    3.0001    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.3018    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    2.3309    0.6282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.5057    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.1842   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.5164   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.7959   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.0253    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -2.3057   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.0418   -1.2830 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
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10  2  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
M  END
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PDB for HMDB0250359 (Clopidol)

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5   10                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    7    8                                                  
CONECT    6    4    7    9                                                  
CONECT    7    5    6   11                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    3    4                                                       
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0250359 (Clopidol)

COMPND    HMDB0250359
HETATM    1  C1  UNL     1       2.572  -0.526  -0.192  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.183  -0.018  -0.025  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.102  -0.799  -0.233  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.160  -0.353  -0.086  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.346  -1.238  -0.322  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.309   0.964   0.293  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -2.965   1.542   0.484  1.00  0.00          CL  
HETATM    8  C6  UNL     1      -0.230   1.801   0.517  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.423   3.000   0.863  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.047   1.302   0.355  1.00  0.00           C  
HETATM   11 CL2  UNL     1       2.463   2.331   0.628  1.00  0.00          CL  
HETATM   12  H1  UNL     1       3.130  -0.506   0.772  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.112   0.184  -0.862  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.608  -1.516  -0.686  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.257  -1.796  -0.521  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.129  -1.025   0.465  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.077  -2.306  -0.167  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.835  -1.042  -1.283  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10   10
CONECT    3    4   15
CONECT    4    5    6    6
CONECT    5   16   17   18
CONECT    6    7    8
CONECT    8    9    9   10
CONECT   10   11
END
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SMILES for HMDB0250359 (Clopidol)

CC1=C(Cl)C(=O)C(Cl)=C(C)N1
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INCHI for HMDB0250359 (Clopidol)

InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dichloro-2,6-dimethyl-4-pyridinolMeSH
ClopindolMeSH
MeticlorpindolMeSH
ClopidolMeSH
Chemical FormulaC7H7Cl2NO
Average Molecular Weight192.04
Monoisotopic Molecular Weight190.9904692
IUPAC Name3,5-dichloro-2,6-dimethyl-1,4-dihydropyridin-4-one
Traditional Namecoyden
CAS Registry NumberNot Available
SMILES
CC1=C(Cl)C(=O)C(Cl)=C(C)N1
InChI Identifier
InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)
InChI KeyZDPIZLCVJAAHHR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct ParentPolyhalopyridines
Alternative Parents
Substituents
  • Polyhalopyridine
  • Dihydropyridine
  • Methylpyridine
  • Aryl chloride
  • Aryl halide
  • Hydropyridine
  • Vinylogous amide
  • Heteroaromatic compound
  • Cyclic ketone
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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 IDDB11388
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17084
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkClopidol
METLIN IDNot Available
PubChem Compound18087
PDB IDNot Available
ChEBI IDNot Available
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 ]