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Showing metabocard for Clopyralid (HMDB0244780)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:54:56 UTC
Update Date2021-09-26 22:52:45 UTC
HMDB IDHMDB0244780
Secondary Accession NumbersNone
Metabolite Identification
Common NameClopyralid
DescriptionClopyralid, also known as dowco 290 or lontrel, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review a significant number of articles have been published on Clopyralid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clopyralid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clopyralid 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 HMDB0244780 (Clopyralid)

 
  Mrv0541 09261217472D          
 
 11 11  0  0  0  0            999 V2000
    6.8475   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -8.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -8.0437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -8.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -8.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -7.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -9.7002    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244780 (Clopyralid)

HMDB0244780
     RDKit          3D
Clopyralid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7905   -0.7643    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.2520    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    1.4638   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    0.1201    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    1.1848   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.0440   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    2.4727   -0.5422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -0.1641   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -1.2700    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.0992    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -2.4737    0.5662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    1.7891   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -0.2866   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -2.2686    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  3 12  1  0
  8 13  1  0
  9 14  1  0
M  END
Download

3D SDF for HMDB0244780 (Clopyralid)

 
  Mrv0541 09261217472D          
 
 11 11  0  0  0  0            999 V2000
    6.8475   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -8.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -8.0437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -8.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -8.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -7.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -9.7002    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244780

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=NC(Cl)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)

> <INCHI_KEY>
HUBANNPOLNYSAD-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl2NO2

> <MOLECULAR_WEIGHT>
192.0

> <EXACT_MASS>
190.954083759

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.760290841132559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dichloropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.227273152333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20265846687412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826019997533357

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
41.4562

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopyralid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244780 (Clopyralid)

HMDB0244780
     RDKit          3D
Clopyralid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.7905   -0.7643    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.2520    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    1.4638   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    0.1201    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    1.1848   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.0440   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    2.4727   -0.5422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -0.1641   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -1.2700    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.0992    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -2.4737    0.5662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    1.7891   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -0.2866   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -2.2686    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  3 12  1  0
  8 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0244780 (Clopyralid)

HEADER    PROTEIN                                 26-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-12         0                                  
HETATM    1  C   UNK     0      12.782 -15.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.782 -17.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.116 -18.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.449 -17.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.449 -15.785   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.116 -15.015   0.000  0.00  0.00           N+0
HETATM    7 Cl   UNK     0      11.448 -15.015   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      16.804 -15.003   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.129 -15.768   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.803 -13.475   0.000  0.00  0.00           O+0
HETATM   11 Cl   UNK     0      16.804 -18.107   0.000  0.00  0.00          Cl+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0244780 (Clopyralid)

COMPND    HMDB0244780
HETATM    1  O1  UNL     1       2.791  -0.764   0.382  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.103   0.252   0.157  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.720   1.464  -0.014  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.658   0.120   0.082  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.147   1.185  -0.159  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.479   1.044  -0.225  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -2.469   2.473  -0.542  1.00  0.00          CL  
HETATM    8  C4  UNL     1      -2.128  -0.164  -0.057  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.347  -1.270   0.190  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.019  -1.099   0.253  1.00  0.00           C  
HETATM   11 CL2  UNL     1       1.090  -2.474   0.566  1.00  0.00          CL  
HETATM   12  H1  UNL     1       3.154   1.789  -0.862  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.192  -0.287  -0.107  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.772  -2.269   0.336  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    5   10
CONECT    5    6
CONECT    6    7    8    8
CONECT    8    9   13
CONECT    9   10   10   14
CONECT   10   11
END
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SMILES for HMDB0244780 (Clopyralid)

OC(=O)C1=NC(Cl)=CC=C1Cl
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INCHI for HMDB0244780 (Clopyralid)

InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,6-Dichloro-2-pyridinecarboxylic acidChEBI
3,6-Dichloropicolinic acidChEBI
Acide 3,6-dichloropicoliniqueChEBI
Acide dichloro-3,6 picoliniqueChEBI
3,6-Dichloro-2-pyridinecarboxylateGenerator
3,6-DichloropicolinateGenerator
Dowco 290HMDB
LontrelHMDB
ClopyralideHMDB
Chemical FormulaC6H3Cl2NO2
Average Molecular Weight192.0
Monoisotopic Molecular Weight190.954083759
IUPAC Name3,6-dichloropyridine-2-carboxylic acid
Traditional Nameclopyralid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=NC(Cl)=CC=C1Cl
InChI Identifier
InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
InChI KeyHUBANNPOLNYSAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Polyhalopyridine
  • 2-halopyridine
  • Aryl chloride
  • Aryl halide
  • Vinylogous halide
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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 ID14797
KEGG Compound IDC18779
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkClopyralid
METLIN IDNot Available
PubChem Compound15553
PDB IDNot Available
ChEBI ID62961
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1354381
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 ]