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Showing metabocard for 2-(4-Chlorophenoxy)propionic acid (HMDB0244931)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:03:09 UTC
Update Date2021-09-26 22:53:03 UTC
HMDB IDHMDB0244931
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(4-Chlorophenoxy)propionic acid
Description2-(4-Chlorophenoxy)propionic acid, also known as CPP or 2-(4-chlorophenoxy)propanoate, belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid. Based on a literature review a significant number of articles have been published on 2-(4-Chlorophenoxy)propionic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-chlorophenoxy)propionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Chlorophenoxy)propionic 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 HMDB0244931 (2-(4-Chlorophenoxy)propionic acid)

  Mrv1652309112100032D          

 13 13  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   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    2.0625    0.0000 O   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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
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3D MOL for HMDB0244931 (2-(4-Chlorophenoxy)propionic acid)

HMDB0244931
     RDKit          3D
2-(4-Chlorophenoxy)propionic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6466   -0.1499   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.1219    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -0.7027    0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.3355   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.3501   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -1.0774   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.2165   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.6075   -0.6756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    1.2302   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.9622   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -0.2147    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.1468    2.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.5028    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.9894   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.7678   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -0.4643   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    1.2000    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.3676   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -1.8778   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    2.2478   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033    1.7738   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    1.0457    2.5977 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0244931 (2-(4-Chlorophenoxy)propionic acid)

  Mrv1652309112100032D          

 13 13  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   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    2.0625    0.0000 O   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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244931

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)

> <INCHI_KEY>
DKHJWWRYTONYHB-UHFFFAOYSA-N

> <FORMULA>
C9H9ClO3

> <MOLECULAR_WEIGHT>
200.62

> <EXACT_MASS>
200.0240218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.83517152906517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenoxy)propanoic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.466366777333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.267151042399406

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90455043936219

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.904500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C9H9ClO3

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244931 (2-(4-Chlorophenoxy)propionic acid)

HMDB0244931
     RDKit          3D
2-(4-Chlorophenoxy)propionic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6466   -0.1499   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.1219    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -0.7027    0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.3355   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -1.3501   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -1.0774   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.2165   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.6075   -0.6756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    1.2302   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.9622   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -0.2147    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.1468    2.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.5028    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.9894   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.7678   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -0.4643   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    1.2000    0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.3676   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -1.8778   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    2.2478   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033    1.7738   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    1.0457    2.5977 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 10  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0244931 (2-(4-Chlorophenoxy)propionic 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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0244931 (2-(4-Chlorophenoxy)propionic acid)

COMPND    HMDB0244931
HETATM    1  C1  UNL     1      -2.647  -0.150  -0.967  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.669   0.122   0.188  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.561  -0.703   0.054  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.757  -0.336  -0.113  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.689  -1.350  -0.224  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.045  -1.077  -0.396  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.500   0.217  -0.460  1.00  0.00           C  
HETATM    8 CL1  UNL     1       5.202   0.607  -0.676  1.00  0.00          CL  
HETATM    9  C7  UNL     1       2.573   1.230  -0.350  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.209   0.962  -0.177  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.435  -0.215   1.420  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.006  -1.147   2.139  1.00  0.00           O  
HETATM   13  O3  UNL     1      -3.591   0.503   1.739  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.311  -0.989  -0.690  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.198   0.768  -1.208  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.096  -0.464  -1.874  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.411   1.200   0.150  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.369  -2.368  -0.178  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.771  -1.878  -0.482  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.931   2.248  -0.400  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.503   1.774  -0.093  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.624   1.046   2.598  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   11   17
CONECT    3    4
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8    9
CONECT    9   10   10   20
CONECT   10   21
CONECT   11   12   12   13
CONECT   13   22
END
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SMILES for HMDB0244931 (2-(4-Chlorophenoxy)propionic acid)

CC(OC1=CC=C(Cl)C=C1)C(O)=O
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INCHI for HMDB0244931 (2-(4-Chlorophenoxy)propionic acid)

InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(p-Chlorophenoxy)propionic acidKegg
CPPKegg
2-(p-Chlorophenoxy)propionateGenerator
2-(4-Chlorophenoxy)propionateGenerator
2-(4-Chlorophenoxy)propanoateHMDB
2-(4-Chlorophenoxy)propionic acid, (+-)-isomerHMDB
2-(4-Chlorophenoxy)propionic acid, (R)-isomerHMDB
2-(4-Chlorophenoxy)propionic acid, (S)-isomerHMDB
2-(4-Chlorophenoxy)propionic acid, potassium saltHMDB
2-p-CPPHMDB
2-(4-Chlorophenoxy)propanoic acidMeSH
Chemical FormulaC9H9ClO3
Average Molecular Weight200.62
Monoisotopic Molecular Weight200.0240218
IUPAC Name2-(4-chlorophenoxy)propanoic acid
Traditional NameC9H9ClO3
CAS Registry NumberNot Available
SMILES
CC(OC1=CC=C(Cl)C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)
InChI KeyDKHJWWRYTONYHB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class2-phenoxypropionic acids
Direct Parent2-phenoxypropionic acids
Alternative Parents
Substituents
  • 2-phenoxypropionic acid
  • Phenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organochloride
  • Hydrocarbon derivative
  • Organohalogen compound
  • 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 ID17662
KEGG Compound IDC13701
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18703
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 ]