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Showing metabocard for 3,4-Dichlorophenoxyacetic acid (HMDB0246028)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:04:16 UTC
Update Date2021-09-26 22:54:51 UTC
HMDB IDHMDB0246028
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-Dichlorophenoxyacetic acid
Description3,4-Dichlorophenoxyacetic acid, also known as 3,4-DA, belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring. Based on a literature review a small amount of articles have been published on 3,4-Dichlorophenoxyacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dichlorophenoxyacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dichlorophenoxyacetic acid 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 HMDB0246028 (3,4-Dichlorophenoxyacetic acid)

  Mrv1652309112101042D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000   -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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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
    0.7145   -1.2375    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
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3D MOL for HMDB0246028 (3,4-Dichlorophenoxyacetic acid)

HMDB0246028
     RDKit          3D
3,4-Dichlorophenoxyacetic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.9785    1.6262    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.6333   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.8980   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.7743   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.9541    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -0.5390    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    0.1705   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    0.5697   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.2816   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.7968   -0.3895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.4292    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.8090    2.1928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.8304    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    1.7648   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.2858    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.2903   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.4303   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.1219   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.3810    2.2091 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 13 19  1  0
M  END
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3D SDF for HMDB0246028 (3,4-Dichlorophenoxyacetic acid)

  Mrv1652309112101042D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000   -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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   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
    0.7145   -1.2375    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246028

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)

> <INCHI_KEY>
SNYRXHULAWEECU-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl2O3

> <MOLECULAR_WEIGHT>
221.03

> <EXACT_MASS>
219.9693995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.369080389266344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dichlorophenoxy)acetic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.5016472113333332

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.802502401169336

> <JCHEM_PKA_STRONGEST_BASIC>
-4.897114870334788

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichlorophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246028 (3,4-Dichlorophenoxyacetic acid)

HMDB0246028
     RDKit          3D
3,4-Dichlorophenoxyacetic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.9785    1.6262    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.6333   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.8980   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.7743   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.9541    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -0.5390    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    0.1705   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    0.5697   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.2816   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    0.7968   -0.3895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.4292    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.8090    2.1928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.8304    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    1.7648   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.2858    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.2903   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.4303   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.1219   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.3810    2.2091 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 13 19  1  0
M  END
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PDB for HMDB0246028 (3,4-Dichlorophenoxyacetic acid)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0246028 (3,4-Dichlorophenoxyacetic acid)

COMPND    HMDB0246028
HETATM    1  O1  UNL     1      -1.978   1.626   0.207  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.600   0.633  -0.236  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.747   0.898  -0.974  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.193  -0.774  -0.024  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.028  -0.954   0.696  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.239  -0.539   0.417  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.580   0.171  -0.714  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.887   0.570  -0.949  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.911   0.282  -0.072  1.00  0.00           C  
HETATM   10 CL1  UNL     1       4.558   0.797  -0.390  1.00  0.00          CL  
HETATM   11  C7  UNL     1       2.574  -0.429   1.062  1.00  0.00           C  
HETATM   12 CL2  UNL     1       3.856  -0.809   2.193  1.00  0.00          CL  
HETATM   13  C8  UNL     1       1.278  -0.830   1.304  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.256   1.765  -0.924  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.033  -1.286   0.512  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.061  -1.290  -1.017  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.189   0.430  -1.459  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.112   1.122  -1.842  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.091  -1.381   2.209  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   11
CONECT   11   12   13   13
CONECT   13   19
END
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SMILES for HMDB0246028 (3,4-Dichlorophenoxyacetic acid)

OC(=O)COC1=CC(Cl)=C(Cl)C=C1
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INCHI for HMDB0246028 (3,4-Dichlorophenoxyacetic acid)

InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-DAChEBI
3,4-DichlorophenoxyacetateGenerator
2-(3,4-Dichlorophenoxy)acetic acidHMDB
Chemical FormulaC8H6Cl2O3
Average Molecular Weight221.03
Monoisotopic Molecular Weight219.9693995
IUPAC Name2-(3,4-dichlorophenoxy)acetic acid
Traditional Name3,4-dichlorophenoxyacetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)COC1=CC(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChI KeySNYRXHULAWEECU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentChlorophenoxyacetates
Alternative Parents
Substituents
  • Chlorophenoxyacetate
  • Phenoxy compound
  • 1,2-dichlorobenzene
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 ID11011
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11495
PDB IDNot Available
ChEBI ID393747
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 ]