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Showing metabocard for m-Chlorohippuric acid (HMDB0001309)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2020-02-26 21:23:10 UTC
HMDB IDHMDB0001309
Secondary Accession Numbers
  • HMDB01309
Metabolite Identification
Common Namem-Chlorohippuric acid
Descriptionm-Chlorohippuric acid, also known as m-chlorohippate, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. m-Chlorohippuric acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make m-chlorohippuric acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on m-Chlorohippuric acid.
Structure
Data?1582752190
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001309 (m-Chlorohippuric acid)


  Mrv0541 02231219032D          

 14 14  0  0  0  0            999 V2000
   11.5208   -9.8298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -6.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   -4.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0932   -6.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -6.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -8.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -7.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -6.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -8.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -8.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -9.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -9.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -9.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   -5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001309 (m-Chlorohippuric acid)

HMDB0001309
     RDKit          3D
m-Chlorohippuric acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6169    1.0852   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    0.2650   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    0.5104   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -0.9624    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -0.9790   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.0527    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.0055    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    0.0998    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -0.8935   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.7895   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.2575   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.2631    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    2.6065    1.1529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.1460    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    0.8565    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -1.8611   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.8854    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.7654   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -1.7420   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.5701   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.3639   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    1.9363    1.1678 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0001309 (m-Chlorohippuric acid)


  Mrv0541 02231219032D          

 14 14  0  0  0  0            999 V2000
   11.5208   -9.8298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -6.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   -4.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0932   -6.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -6.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -8.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -7.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -6.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -8.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -8.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -9.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -9.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -9.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   -5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001309

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
ICYUIIJXZHPESK-UHFFFAOYSA-N

> <FORMULA>
C9H8ClNO3

> <MOLECULAR_WEIGHT>
213.618

> <EXACT_MASS>
213.019270834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.82134397998636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-chlorophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.1295901606666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.650377870743824

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1859395423462797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5955546273853058

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
50.92250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
m-chlorohippuric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001309 (m-Chlorohippuric acid)

HMDB0001309
     RDKit          3D
m-Chlorohippuric acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6169    1.0852   -1.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    0.2650   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    0.5104   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -0.9624    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -0.9790   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    0.0527    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.0055    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    0.0998    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -0.8935   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.7895   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.2575   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.2631    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    2.6065    1.1529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.1460    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    0.8565    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -1.8611   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.8854    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.7654   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -1.7420   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.5701   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    0.3639   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    1.9363    1.1678 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0001309 (m-Chlorohippuric acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0      21.505 -18.349   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0      22.839 -12.959   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      26.840  -9.109   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      28.174 -11.419   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      25.507 -12.959   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      24.173 -15.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.173 -13.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.507 -11.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.839 -16.039   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.507 -16.039   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.839 -17.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.507 -17.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.173 -18.349   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.840 -10.649   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    7                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    7    8                                                       
CONECT    6    7    9   10                                                  
CONECT    7    2    5    6                                                  
CONECT    8    5   14                                                       
CONECT    9    6   11                                                       
CONECT   10    6   12                                                       
CONECT   11    1    9   13                                                  
CONECT   12   10   13                                                       
CONECT   13   11   12                                                       
CONECT   14    3    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0001309 (m-Chlorohippuric acid)

COMPND    HMDB0001309
HETATM    1  O1  UNL     1      -2.617   1.085  -1.170  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.341   0.265  -0.586  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.693   0.510  -0.503  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.741  -0.962   0.010  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.317  -0.979  -0.215  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.499   0.053   0.284  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.043   1.005   0.941  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.946   0.100   0.095  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.602  -0.893  -0.603  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.983  -0.790  -0.748  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.695   0.257  -0.225  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.047   1.263   0.479  1.00  0.00           C  
HETATM   13 CL1  UNL     1       3.947   2.606   1.153  1.00  0.00          CL  
HETATM   14  C9  UNL     1       1.686   1.146   0.614  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.144   0.857   0.319  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.245  -1.861  -0.357  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.896  -0.885   1.103  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.907  -1.765  -0.751  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.094  -1.742  -1.038  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.495  -1.570  -1.296  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.778   0.364  -0.324  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.171   1.936   1.168  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   14   14
CONECT   14   22
END
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SMILES for HMDB0001309 (m-Chlorohippuric acid)

OC(=O)CNC(=O)C1=CC(Cl)=CC=C1
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INCHI for HMDB0001309 (m-Chlorohippuric acid)

InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
m-ChlorohippateGenerator
m-Chlorohippic acidGenerator
3-Chlorohippuric acidChEMBL, HMDB
3-ChlorohippateGenerator, HMDB
3-Chlorohippic acidGenerator, HMDB
(3-chloro-benzoylamino)-Acetic acidHMDB
(3-chlorobenzoylamino)Acetic acidHMDB
m-ChlorohippurateHMDB
N-(3-Chlorobenzoyl)glycineHMDB
2-{[(3-chlorophenyl)(hydroxy)methylidene]amino}acetateGenerator, HMDB
Chemical FormulaC9H8ClNO3
Average Molecular Weight213.618
Monoisotopic Molecular Weight213.019270834
IUPAC Name2-[(3-chlorophenyl)formamido]acetic acid
Traditional Namem-chlorohippuric acid
CAS Registry Number57728-59-3
SMILES
OC(=O)CNC(=O)C1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChI KeyICYUIIJXZHPESK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids
Alternative Parents
Substituents
  • Hippuric acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP0.97ALOGPS
logP1.13ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.92 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+143.60232859911
AllCCS[M-H]-141.94932859911
DeepCCS[M+H]+139.5730932474
DeepCCS[M-H]-137.17530932474
DeepCCS[M-2H]-172.10730932474
DeepCCS[M+Na]+146.97530932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.732859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-143.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
m-Chlorohippuric acidOC(=O)CNC(=O)C1=CC(Cl)=CC=C12935.1Standard polar33892256
m-Chlorohippuric acidOC(=O)CNC(=O)C1=CC(Cl)=CC=C11771.2Standard non polar33892256
m-Chlorohippuric acidOC(=O)CNC(=O)C1=CC(Cl)=CC=C12000.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
m-Chlorohippuric acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C1=CC=CC(Cl)=C12012.2Semi standard non polar33892256
m-Chlorohippuric acid,1TMS,isomer #2C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=CC(Cl)=C11955.1Semi standard non polar33892256
m-Chlorohippuric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC(Cl)=C1)[Si](C)(C)C1975.7Semi standard non polar33892256
m-Chlorohippuric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC(Cl)=C1)[Si](C)(C)C1976.4Standard non polar33892256
m-Chlorohippuric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC(Cl)=C1)[Si](C)(C)C2277.9Standard polar33892256
m-Chlorohippuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC=CC(Cl)=C12261.5Semi standard non polar33892256
m-Chlorohippuric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=CC(Cl)=C12211.9Semi standard non polar33892256
m-Chlorohippuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C2447.6Semi standard non polar33892256
m-Chlorohippuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C2388.3Standard non polar33892256
m-Chlorohippuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C2500.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - m-Chlorohippuric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-1900000000-63258929995bca6754112017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Chlorohippuric acid GC-MS (1 TMS) - 70eV, Positivesplash10-00ri-4900000000-793e4eb9642b18dda7322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Chlorohippuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 10V, Positive-QTOFsplash10-03dr-1970000000-e03a5bea2d6f28a72af82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 20V, Positive-QTOFsplash10-000i-1910000000-489f49f6ab9e3bf090292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 40V, Positive-QTOFsplash10-000i-4900000000-85315913f082264eecb02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 10V, Negative-QTOFsplash10-03di-0390000000-d4b005566a50510a7a3b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 20V, Negative-QTOFsplash10-03di-1980000000-6273a580efa4fcbd3b452017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 40V, Negative-QTOFsplash10-08mi-9500000000-334330b04b55d00846382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 10V, Positive-QTOFsplash10-03di-0790000000-1fb40e7e48183b332b972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 20V, Positive-QTOFsplash10-00kr-0900000000-42ca60454331f2614e9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 40V, Positive-QTOFsplash10-03di-1900000000-4e0f0ea80b2eaa93d7ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 10V, Negative-QTOFsplash10-03di-0690000000-a246d9bac4aebcd290b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 20V, Negative-QTOFsplash10-02u0-4900000000-0540041b73911f643a3e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Chlorohippuric acid 40V, Negative-QTOFsplash10-01q9-9600000000-ef890cc3fd2b0a0b9e2d2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022545
KNApSAcK IDNot Available
Chemspider ID435
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6149
PubChem Compound448
PDB IDNot Available
ChEBI ID613377
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceTaboada, J.; Pavon, A.; Cetina, R. Synthesis of substituted hippuric acids and ir spectra of the intermediate amidoalcohols. Revista de la Sociedad Quimica de Mexico (1975), 19(1), 10-12.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Welch RM, Lai AA, Schroeder DH: Pharmacological significance of the species differences in bupropion metabolism. Xenobiotica. 1987 Mar;17(3):287-98. [PubMed:3107223 ]