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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-04-09 21:19:17 UTC

Update Date

2019-07-23 07:13:24 UTC

HMDB ID

HMDB0060007

Secondary Accession Numbers

HMDB60007

Metabolite Identification

Common Name

N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid

Description

N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060007
     RDKit          3D
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.2999   -0.9822    1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.8064    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.7945    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.3881    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.2289    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.3529   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    2.6113   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.7909   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.6388   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.1417    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -0.2771   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -0.0319   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -0.2534   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -0.7123   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.9296   -2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.9473   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -1.5423    0.5294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.7463    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.0293    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -1.4797    2.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -2.2798    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    1.0167    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    3.0077   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    3.5070   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    2.0648   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.6446    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    0.2944   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.0521   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -1.2651   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.0881    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.7611    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.1367    3.2297 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
  9  4  1  0
 18 11  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 19 30  1  0
 19 31  1  0
 20 32  1  0
M  END


  Mrv0541 04091314192D          

 20 21  0  0  0  0            999 V2000
    1.5321   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    0.1179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -2.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -3.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060007

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=C(Cl)C(O)=CC=C1NC1=C(C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClNO4/c15-13-9(7-17)11(5-6-12(13)18)16-10-4-2-1-3-8(10)14(19)20/h1-6,16-18H,7H2,(H,19,20)

> <INCHI_KEY>
ZESDLTOKUCGKGS-UHFFFAOYSA-N

> <FORMULA>
C14H12ClNO4

> <MOLECULAR_WEIGHT>
293.702

> <EXACT_MASS>
293.045485584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.095669766670568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-chloro-4-hydroxy-2-(hydroxymethyl)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.9038840866666664

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.312818301036186

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8724736130497077

> <JCHEM_PKA_STRONGEST_BASIC>
-1.611366118299943

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
75.402

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-chloro-4-hydroxy-2-(hydroxymethyl)phenyl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060007
     RDKit          3D
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.2999   -0.9822    1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.8064    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.7945    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.3881    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.2289    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.3529   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    2.6113   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.7909   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.6388   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.1417    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -0.2771   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -0.0319   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -0.2534   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -0.7123   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.9296   -2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.9473   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -1.5423    0.5294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.7463    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.0293    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -1.4797    2.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -2.2798    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    1.0167    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    3.0077   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    3.5070   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    2.0648   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.6446    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    0.2944   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.0521   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -1.2651   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.0881    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.7611    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.1367    3.2297 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
  9  4  1  0
 18 11  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 19 30  1  0
 19 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 09-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-13         0                                  
HETATM    1  C   UNK     0       2.860  -1.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.526  -2.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.526  -3.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.860  -4.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.194  -3.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.194  -2.090   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       2.860   0.220   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       5.527  -1.320   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.527  -4.400   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.527  -5.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.194  -6.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.194  -8.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.527  -9.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.861  -8.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.861  -6.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.195  -5.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.195  -4.400   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.528  -6.710   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.193  -1.320   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.861  -2.090   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    8                                                  
CONECT    7    1                                                            
CONECT    8    6   20                                                       
CONECT    9    5   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2                                                            
CONECT   20    8                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0060007
HETATM    1  O1  UNL     1       4.300  -0.982   1.569  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.092  -0.806   1.192  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.206  -1.794   1.563  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.785   0.388   0.427  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.839   1.229   0.111  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.633   2.353  -0.646  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.355   2.611  -1.074  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.304   1.791  -0.769  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.487   0.639  -0.000  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.376  -0.142   0.400  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.833  -0.277  -0.316  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.935  -0.032  -1.662  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.155  -0.253  -2.309  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.280  -0.712  -1.667  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.485  -0.930  -2.313  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.132  -0.947  -0.315  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -4.577  -1.542   0.529  1.00  0.00          CL  
HETATM   18  C13 UNL     1      -1.962  -0.746   0.366  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.903  -1.029   1.820  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.095  -1.480   2.326  1.00  0.00           O  
HETATM   21  H1  UNL     1       2.276  -2.280   2.445  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.838   1.017   0.454  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.475   3.008  -0.888  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.200   3.507  -1.677  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.289   2.065  -1.098  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.429  -0.645   1.306  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.077   0.294  -2.259  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.210  -0.052  -3.366  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.266  -1.265  -1.784  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.636  -0.088   2.344  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.098  -1.761   2.061  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.240  -1.137   3.230  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5    5    9
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11   26
CONECT   11   12   12   18
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   16
CONECT   15   29
CONECT   16   17   18   18
CONECT   18   19
CONECT   19   20   30   31
CONECT   20   32
END

HMDB0060007
     RDKit          3D
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.2999   -0.9822    1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -0.8064    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.7945    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.3881    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.2289    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.3529   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    2.6113   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.7909   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.6388   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -0.1417    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -0.2771   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -0.0319   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -0.2534   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -0.7123   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4854   -0.9296   -2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.9473   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -1.5423    0.5294 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.7463    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.0293    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -1.4797    2.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -2.2798    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    1.0167    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    3.0077   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    3.5070   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    2.0648   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.6446    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    0.2944   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.0521   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -1.2651   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -0.0881    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.7611    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.1367    3.2297 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
  9  4  1  0
 18 11  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 19 30  1  0
 19 31  1  0
 20 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-Hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilate	Generator
2-{[3-chloro-4-hydroxy-2-(hydroxymethyl)phenyl]amino}benzoate	Generator

Chemical Formula

C₁₄H₁₂ClNO₄

Average Molecular Weight

293.702

Monoisotopic Molecular Weight

293.045485584

IUPAC Name

2-{[3-chloro-4-hydroxy-2-(hydroxymethyl)phenyl]amino}benzoic acid

Traditional Name

2-{[3-chloro-4-hydroxy-2-(hydroxymethyl)phenyl]amino}benzoic acid

CAS Registry Number

Not Available

SMILES

OCC1=C(Cl)C(O)=CC=C1NC1=C(C=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C14H12ClNO4/c15-13-9(7-17)11(5-6-12(13)18)16-10-4-2-1-3-8(10)14(19)20/h1-6,16-18H,7H2,(H,19,20)

InChI Key

ZESDLTOKUCGKGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Benzoic acid
Aminophenol
P-aminophenol
Benzoyl
Benzyl alcohol
2-halophenol
2-chlorophenol
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Chlorobenzene
Halobenzene
Phenol
Aryl chloride
Aryl halide
Vinylogous amide
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Secondary amine
Primary alcohol
Aromatic alcohol
Alcohol
Organic nitrogen compound
Organohalogen compound
Amine
Organic oxygen compound
Organochloride
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060007)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.44	ALOGPS
logP	3.9	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.4 m³·mol⁻¹	ChemAxon
Polarizability	28.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.92	30932474
DeepCCS	[M-H]-	159.562	30932474
DeepCCS	[M-2H]-	192.448	30932474
DeepCCS	[M+Na]+	168.013	30932474
AllCCS	[M+H]+	163.4	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	166.6	32859911
AllCCS	[M+Na]+	167.6	32859911
AllCCS	[M-H]-	161.9	32859911
AllCCS	[M+Na-2H]-	161.4	32859911
AllCCS	[M+HCOO]-	161.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.27 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9831 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1584.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	282.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	483.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	534.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	858.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	338.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1370.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	194.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	196.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid	OCC1=C(Cl)C(O)=CC=C1NC1=C(C=CC=C1)C(O)=O	4400.6	Standard polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid	OCC1=C(Cl)C(O)=CC=C1NC1=C(C=CC=C1)C(O)=O	2668.4	Standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid	OCC1=C(Cl)C(O)=CC=C1NC1=C(C=CC=C1)C(O)=O	2714.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,1TMS,isomer #1	C[Si](C)(C)OCC1=C(NC2=CC=CC=C2C(=O)O)C=CC(O)=C1Cl	2638.2	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(NC2=CC=CC=C2C(=O)O)C(CO)=C1Cl	2653.6	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC=C1NC1=CC=C(O)C(Cl)=C1CO	2575.0	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,1TMS,isomer #4	C[Si](C)(C)N(C1=CC=CC=C1C(=O)O)C1=CC=C(O)C(Cl)=C1CO	2579.3	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TMS,isomer #1	C[Si](C)(C)OCC1=C(NC2=CC=CC=C2C(=O)O[Si](C)(C)C)C=CC(O)=C1Cl	2600.2	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TMS,isomer #2	C[Si](C)(C)OCC1=C(NC2=CC=CC=C2C(=O)O)C=CC(O[Si](C)(C)C)=C1Cl	2648.4	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TMS,isomer #3	C[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O)[Si](C)(C)C)C=CC(O)=C1Cl	2605.9	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1NC1=CC=C(O[Si](C)(C)C)C(Cl)=C1CO	2617.2	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(N(C2=CC=CC=C2C(=O)O)[Si](C)(C)C)C(CO)=C1Cl	2548.5	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=C(O)C(Cl)=C1CO)[Si](C)(C)C	2516.8	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,3TMS,isomer #1	C[Si](C)(C)OCC1=C(NC2=CC=CC=C2C(=O)O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	2658.6	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,3TMS,isomer #2	C[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	2585.2	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,3TMS,isomer #3	C[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	2601.0	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=C(O[Si](C)(C)C)C(Cl)=C1CO)[Si](C)(C)C	2548.5	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,4TMS,isomer #1	C[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	2631.9	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,4TMS,isomer #1	C[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	2632.7	Standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,4TMS,isomer #1	C[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	2762.8	Standard polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(NC2=CC=CC=C2C(=O)O)C=CC(O)=C1Cl	2885.2	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(NC2=CC=CC=C2C(=O)O)C(CO)=C1Cl	2911.1	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1NC1=CC=C(O)C(Cl)=C1CO	2839.3	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)O)C1=CC=C(O)C(Cl)=C1CO	2800.1	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(NC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3070.8	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=C(NC2=CC=CC=C2C(=O)O)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	3145.8	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3035.9	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1CO	3081.9	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(N(C2=CC=CC=C2C(=O)O)[Si](C)(C)C(C)(C)C)C(CO)=C1Cl	3012.7	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=C(O)C(Cl)=C1CO)[Si](C)(C)C(C)(C)C	2970.8	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(NC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	3329.7	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3207.2	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	3256.4	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(Cl)=C1CO)[Si](C)(C)C(C)(C)C	3188.2	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	3441.3	Semi standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	3296.6	Standard non polar	33892256
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=C(N(C2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	3164.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-0190000000-7e06669e309a9aba4d82	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00di-4001900000-c9d76b89a066018d08e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 10V, Positive-QTOF	splash10-004l-0090000000-80d8fa07ebe78f42bdb6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 20V, Positive-QTOF	splash10-057i-0190000000-dbe3ad58670e5f963927	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 40V, Positive-QTOF	splash10-053r-1490000000-1d3d68bba9b875a47f86	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 10V, Negative-QTOF	splash10-0007-0090000000-4d55aaa070bfa25a7f7b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 20V, Negative-QTOF	splash10-014i-0090000000-8075271f9d96241880ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 40V, Negative-QTOF	splash10-014i-2390000000-3eabf3bf5307b1a0b35b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 10V, Positive-QTOF	splash10-004l-0190000000-ceb2f226f4b7bb4a1130	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 20V, Positive-QTOF	splash10-004i-0090000000-4f95533886bb0dfde6d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 40V, Positive-QTOF	splash10-00e9-2690000000-97593037c522ac79ab9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 10V, Negative-QTOF	splash10-0006-0090000000-fd3355be62bdde0bbbce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 20V, Negative-QTOF	splash10-014i-0090000000-5c6b61cc5e8ac280e5d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid 40V, Negative-QTOF	splash10-0159-2590000000-986ed65d83445a5c0785	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54543233

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid (HMDB0060007)

MOL for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

3D MOL for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

3D SDF for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

3D-SDF for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

PDB for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

3D PDB for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

SMILES for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

INCHI for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

Structure for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

3D Structure for HMDB0060007 (N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)anthranilic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra