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Showing metabocard for (2S)-2-(4-Chloroanilino)propanoic acid (HMDB0243595)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:50:54 UTC
Update Date2021-09-26 22:50:44 UTC
HMDB IDHMDB0243595
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-2-(4-Chloroanilino)propanoic acid
Description(2S)-2-(4-Chloroanilino)propanoic acid, also known as 2-[(4-chlorophenyl)amino]propanoate, belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-(4-Chloroanilino)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-(4-chloroanilino)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-(4-Chloroanilino)propanoic 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 HMDB0243595 ((2S)-2-(4-Chloroanilino)propanoic acid)


  Mrv1652309102122512D          

 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 N   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
Download

3D MOL for HMDB0243595 ((2S)-2-(4-Chloroanilino)propanoic acid)

HMDB0243595
     RDKit          3D
(2S)-2-(4-Chloroanilino)propanoic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8917    0.5691    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.0428    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    0.7974    0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    0.4232    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    1.2744    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    0.8886   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -0.3720   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.8746   -1.1471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -1.2381   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.8345   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -0.3186   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.1782   -1.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -1.1249   -1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    0.0210    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.4528    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.6149    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -1.0081    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    1.7344    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.2577    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895    1.5564   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.2211   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -1.5897   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -2.1437   -1.2776 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
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0243595 ((2S)-2-(4-Chloroanilino)propanoic acid)


  Mrv1652309102122512D          

 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 N   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>
HMDB0243595

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClNO2/c1-6(9(12)13)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)

> <INCHI_KEY>
LKAFPNQADHUXMM-UHFFFAOYSA-N

> <FORMULA>
C9H10ClNO2

> <MOLECULAR_WEIGHT>
199.63

> <EXACT_MASS>
199.0400063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.545827426821248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-chlorophenyl)amino]propanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.0709529054527327

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.322391788996462

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3491958343960055

> <JCHEM_PKA_STRONGEST_BASIC>
4.94380187991577

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
51.6351

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-chlorophenyl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243595 ((2S)-2-(4-Chloroanilino)propanoic acid)

HMDB0243595
     RDKit          3D
(2S)-2-(4-Chloroanilino)propanoic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8917    0.5691    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.0428    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    0.7974    0.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    0.4232    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    1.2744    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    0.8886   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -0.3720   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.8746   -1.1471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -1.2381   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.8345   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -0.3186   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.1782   -1.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -1.1249   -1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    0.0210    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.4528    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.6149    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -1.0081    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    1.7344    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.2577    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895    1.5564   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.2211   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -1.5897   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -2.1437   -1.2776 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
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0243595 ((2S)-2-(4-Chloroanilino)propanoic acid)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+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 HMDB0243595 ((2S)-2-(4-Chloroanilino)propanoic acid)

COMPND    HMDB0243595
HETATM    1  C1  UNL     1       2.892   0.569   1.137  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.666  -0.043   0.485  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.501   0.797   0.673  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.797   0.423   0.242  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.879   1.274   0.316  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.137   0.889  -0.101  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.364  -0.372  -0.612  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -4.966  -0.875  -1.147  1.00  0.00          CL  
HETATM    9  C7  UNL     1      -2.295  -1.238  -0.693  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.029  -0.834  -0.268  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.936  -0.319  -0.939  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.212   0.178  -1.815  1.00  0.00           O  
HETATM   13  O2  UNL     1       2.989  -1.125  -1.286  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.161   0.021   2.080  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.743   0.453   0.449  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.759   1.615   1.418  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.466  -1.008   0.985  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.599   1.734   1.149  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.693   2.258   0.717  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.989   1.556  -0.044  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.491  -2.221  -1.096  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.262  -1.590  -0.370  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.979  -2.144  -1.278  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   11   17
CONECT    3    4   18
CONECT    4    5    5   10
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    9   10   10   21
CONECT   10   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0243595 ((2S)-2-(4-Chloroanilino)propanoic acid)

CC(NC1=CC=C(Cl)C=C1)C(O)=O
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INCHI for HMDB0243595 ((2S)-2-(4-Chloroanilino)propanoic acid)

InChI=1S/C9H10ClNO2/c1-6(9(12)13)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-2-(4-Chloroanilino)propanoateGenerator
2-[(4-Chlorophenyl)amino]propanoateHMDB
Chemical FormulaC9H10ClNO2
Average Molecular Weight199.63
Monoisotopic Molecular Weight199.0400063
IUPAC Name2-[(4-chlorophenyl)amino]propanoic acid
Traditional Name2-[(4-chlorophenyl)amino]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(NC1=CC=C(Cl)C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10ClNO2/c1-6(9(12)13)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)
InChI KeyLKAFPNQADHUXMM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Carboxylic acid
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
logP1.65ALOGPS
logP1.07ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.64 m³·mol⁻¹ChemAxon
Polarizability19.55 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
DeepCCS[M+H]+136.70330932474
DeepCCS[M-H]-132.87530932474
DeepCCS[M-2H]-170.23530932474
DeepCCS[M+Na]+145.77430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S)-2-(4-Chloroanilino)propanoic acidCC(NC1=CC=C(Cl)C=C1)C(O)=O2789.6Standard polar33892256
(2S)-2-(4-Chloroanilino)propanoic acidCC(NC1=CC=C(Cl)C=C1)C(O)=O1672.4Standard non polar33892256
(2S)-2-(4-Chloroanilino)propanoic acidCC(NC1=CC=C(Cl)C=C1)C(O)=O1812.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S)-2-(4-Chloroanilino)propanoic acid,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C1707.9Semi standard non polar33892256
(2S)-2-(4-Chloroanilino)propanoic acid,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C1753.3Standard non polar33892256
(2S)-2-(4-Chloroanilino)propanoic acid,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C1931.1Standard polar33892256
(2S)-2-(4-Chloroanilino)propanoic acid,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C2198.5Semi standard non polar33892256
(2S)-2-(4-Chloroanilino)propanoic acid,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C2204.4Standard non polar33892256
(2S)-2-(4-Chloroanilino)propanoic acid,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C2206.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufr-2900000000-29c13c5298e7c111be582021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid 10V, Positive-QTOFsplash10-0udi-0930000000-68f527dfed3be8d3af432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid 20V, Positive-QTOFsplash10-0udi-0900000000-2542cead870ec2cb1ed62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid 40V, Positive-QTOFsplash10-016r-2900000000-fac5657343c57bb4f2082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid 10V, Negative-QTOFsplash10-000t-5900000000-b6eb4df8f91b2b9954572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid 20V, Negative-QTOFsplash10-0fh9-9500000000-eb5ce17aa3fa079775e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-(4-Chloroanilino)propanoic acid 40V, Negative-QTOFsplash10-0059-8900000000-5443eb7eb3b4f4ecb6db2021-10-12Wishart LabView Spectrum
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 ID2038519
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2757760
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 ]