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Showing metabocard for 4-Chlorophenylacetic acid (HMDB0246401)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:25:25 UTC
Update Date2021-09-26 22:55:27 UTC
HMDB IDHMDB0246401
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Chlorophenylacetic acid
Description4-chlorophenylacetic acid, also known as 4-chlorobenzeneacetate, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. 4-chlorophenylacetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 4-chlorophenylacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chlorophenylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chlorophenylacetic 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 HMDB0246401 (4-Chlorophenylacetic acid)

  Mrv0541 09041212412D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -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   -1.6500    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
   -0.0000   -2.4750    0.0000 O   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  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0246401 (4-Chlorophenylacetic acid)

HMDB0246401
     RDKit          3D
4-Chlorophenylacetic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0899    1.1823    0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.3922   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    0.2543   -0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.3658   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.1534   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    0.8258   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.9651   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    0.1798    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    0.4104    0.7436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.8049    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.9586    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.2711    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.4551   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.2016   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.4387   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.7573   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.4471    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.7482    1.0231 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0246401 (4-Chlorophenylacetic acid)

  Mrv0541 09041212412D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -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   -1.6500    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
   -0.0000   -2.4750    0.0000 O   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  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246401

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

> <INCHI_KEY>
CDPKJZJVTHSESZ-UHFFFAOYSA-N

> <FORMULA>
C8H7ClO2

> <MOLECULAR_WEIGHT>
170.593

> <EXACT_MASS>
170.013457175

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.136061477436797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-chlorophenyl)acetic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.2150387816666663

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7656943697793954

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
42.1704

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-chlorophenyl)acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246401 (4-Chlorophenylacetic acid)

HMDB0246401
     RDKit          3D
4-Chlorophenylacetic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0899    1.1823    0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.3922   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    0.2543   -0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.3658   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.1534   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    0.8258   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.9651   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    0.1798    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    0.4104    0.7436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.8049    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.9586    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.2711    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.4551   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.2016   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.4387   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.7573   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.4471    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.7482    1.0231 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0246401 (4-Chlorophenylacetic acid)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4    9                                                  
CONECT    8    5   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246401 (4-Chlorophenylacetic acid)

COMPND    HMDB0246401
HETATM    1  O1  UNL     1       2.090   1.182   0.921  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.403   0.392  -0.002  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.758   0.254  -0.263  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.437  -0.366  -0.790  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.039  -0.153  -0.441  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.730   0.826  -1.030  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.041   0.965  -0.648  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.654   0.180   0.301  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -4.335   0.410   0.744  1.00  0.00          CL  
HETATM   10  C7  UNL     1      -1.879  -0.805   0.893  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.546  -0.959   0.516  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.391  -0.271   0.323  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.666  -1.455  -0.650  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.579  -0.202  -1.899  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.242   1.439  -1.775  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.607   1.757  -1.147  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.320  -1.447   1.646  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.009  -1.748   1.023  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT   10   11   11   17
CONECT   11   18
END
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SMILES for HMDB0246401 (4-Chlorophenylacetic acid)

OC(=O)CC1=CC=C(Cl)C=C1
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INCHI for HMDB0246401 (4-Chlorophenylacetic acid)

InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(p-Chlorophenyl)acetic acidChEBI
4-Chlorobenzeneacetic acidChEBI
p-Chlorophenylacetic acidChEBI
(p-Chlorophenyl)acetateGenerator
4-ChlorobenzeneacetateGenerator
p-ChlorophenylacetateGenerator
4-ChlorophenylacetateGenerator
4-Chlorophenylacetic acid, potassium saltMeSH
4-Chlorophenylacetic acid, sodium saltMeSH
Chemical FormulaC8H7ClO2
Average Molecular Weight170.593
Monoisotopic Molecular Weight170.013457175
IUPAC Name2-(4-chlorophenyl)acetic acid
Traditional Name(4-chlorophenyl)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChI KeyCDPKJZJVTHSESZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • 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 ID15093
KEGG Compound IDC03077
BioCyc IDCPD-1786
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15880
PDB IDNot Available
ChEBI ID30749
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 ]