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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:14 UTC

Update Date

2021-09-26 22:52:05 UTC

HMDB ID

HMDB0244391

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

Description

4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid, also known as BCPDA, belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a small amount of articles have been published on 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,7-bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic 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

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

  Mrv1652309102123332D          

 42 46  0  0  0  0            999 V2000
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    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0770    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 14 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

HMDB0244391
     RDKit          3D
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
 56 60  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309102123332D          

 42 46  0  0  0  0            999 V2000
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244391

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=NC2=C(C=CC3=C2N=C(C=C3C2=C(C(Cl)=CC=C2)S(O)(=O)=O)C(O)=O)C(=C1)C1=C(C(Cl)=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H14Cl2N2O10S2/c27-17-5-1-3-13(23(17)41(35,36)37)15-9-19(25(31)32)29-21-11(15)7-8-12-16(10-20(26(33)34)30-22(12)21)14-4-2-6-18(28)24(14)42(38,39)40/h1-10H,(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40)

> <INCHI_KEY>
VEJHUGGPLQWGPR-UHFFFAOYSA-N

> <FORMULA>
C26H14Cl2N2O10S2

> <MOLECULAR_WEIGHT>
649.42

> <EXACT_MASS>
647.9466924

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
59.10796329674237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.15722089966820016

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.033797429532835

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6381646453076693

> <JCHEM_PKA_STRONGEST_BASIC>
4.798664437007424

> <JCHEM_POLAR_SURFACE_AREA>
209.11999999999995

> <JCHEM_REFRACTIVITY>
148.79600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244391
     RDKit          3D
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.9318    3.5781    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    3.6295    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    4.8382    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    2.4076    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.2250    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    0.0634    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -1.1987   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762   -2.3052    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -3.4946    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -3.6307   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.5559   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623   -2.7500   -3.0197 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -1.3596   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -0.0753   -2.4608 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5711   -0.6820   -3.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    0.8819   -2.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    0.7798   -2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.1382    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.9589    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -0.8244    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.3509    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    0.4094    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -0.8027    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.7496    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -2.9003    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -3.1247    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -2.2148   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -2.5436   -1.4395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -1.0387   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    0.0301   -1.6345 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6618    1.4612   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -0.1858   -2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.3599   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    1.6276    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    2.7585    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    4.0374    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    5.0751    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    4.0936    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    2.6171    1.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    1.4587    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.3615    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    2.4584    0.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    5.5946    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746    1.2202    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -2.1718    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -4.3602    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -4.5749   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134    0.2357   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.9170   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -1.7036    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -1.5653    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -3.6144    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -4.0640    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    0.4816   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    1.7582    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    4.1547    2.6384 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 22 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  4  1  0
 13  7  1  0
 41 18  1  0
 40 21  1  0
 29 23  1  0
  3 43  1  0
  5 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 33 54  1  0
 34 55  1  0
 38 56  1  0
M  END

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       7.494   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      11.344   4.771   0.000  0.00  0.00          Cl+0
HETATM    8  S   UNK     0       9.804   2.104   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      10.574   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.137   2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.470   1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.184  -0.564   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.104  -0.564   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      -4.056   4.771   0.000  0.00  0.00          Cl+0
HETATM   33  S   UNK     0      -2.516   2.104   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      -3.850   2.874   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.183   1.334   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.286   0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.564  -3.231   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    3   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   28                                                            
CONECT   33   27   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   14   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0244391
HETATM    1  O1  UNL     1      -4.932   3.578   0.651  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.695   3.630   0.802  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.116   4.838   1.147  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.867   2.408   0.614  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.478   1.225   0.274  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.768   0.063   0.087  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.405  -1.199  -0.221  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.276  -2.305   0.629  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.921  -3.495   0.358  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.714  -3.631  -0.762  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.850  -2.556  -1.605  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -5.862  -2.750  -3.020  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -4.196  -1.360  -1.324  1.00  0.00           C  
HETATM   14  S1  UNL     1      -4.407  -0.075  -2.461  1.00  0.00           S  
HETATM   15  O3  UNL     1      -4.571  -0.682  -3.832  1.00  0.00           O  
HETATM   16  O4  UNL     1      -3.246   0.882  -2.463  1.00  0.00           O  
HETATM   17  O5  UNL     1      -5.805   0.780  -2.129  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.392   0.138   0.259  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.615  -0.959   0.082  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.767  -0.824   0.256  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.376   0.351   0.594  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.766   0.409   0.740  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.554  -0.803   0.614  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.300  -1.750   1.623  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.035  -2.900   1.659  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.015  -3.125   0.714  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.273  -2.215  -0.273  1.00  0.00           C  
HETATM   28 CL2  UNL     1       6.520  -2.544  -1.440  1.00  0.00          CL  
HETATM   29  C21 UNL     1       4.521  -1.039  -0.311  1.00  0.00           C  
HETATM   30  S2  UNL     1       4.833   0.030  -1.635  1.00  0.00           S  
HETATM   31  O6  UNL     1       4.662   1.461  -1.290  1.00  0.00           O  
HETATM   32  O7  UNL     1       6.288  -0.186  -2.065  1.00  0.00           O  
HETATM   33  O8  UNL     1       3.823  -0.360  -2.935  1.00  0.00           O  
HETATM   34  C22 UNL     1       3.294   1.628   1.070  1.00  0.00           C  
HETATM   35  C23 UNL     1       2.506   2.759   1.252  1.00  0.00           C  
HETATM   36  C24 UNL     1       3.105   4.037   1.597  1.00  0.00           C  
HETATM   37  O9  UNL     1       2.403   5.075   1.768  1.00  0.00           O  
HETATM   38  O10 UNL     1       4.481   4.094   1.736  1.00  0.00           O  
HETATM   39  N1  UNL     1       1.180   2.617   1.093  1.00  0.00           N  
HETATM   40  C25 UNL     1       0.580   1.459   0.771  1.00  0.00           C  
HETATM   41  C26 UNL     1      -0.802   1.362   0.606  1.00  0.00           C  
HETATM   42  N2  UNL     1      -1.546   2.458   0.774  1.00  0.00           N  
HETATM   43  H1  UNL     1      -2.990   5.595   0.466  1.00  0.00           H  
HETATM   44  H2  UNL     1      -4.575   1.220   0.167  1.00  0.00           H  
HETATM   45  H3  UNL     1      -2.653  -2.172   1.504  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.819  -4.360   1.027  1.00  0.00           H  
HETATM   47  H5  UNL     1      -5.235  -4.575  -0.987  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.613   0.236  -2.272  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.022  -1.917  -0.192  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.359  -1.704   0.112  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.533  -1.565   2.356  1.00  0.00           H  
HETATM   52  H10 UNL     1       3.825  -3.614   2.446  1.00  0.00           H  
HETATM   53  H11 UNL     1       5.562  -4.064   0.811  1.00  0.00           H  
HETATM   54  H12 UNL     1       3.504   0.482  -3.324  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.366   1.758   1.240  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.940   4.155   2.638  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   43
CONECT    4    5    5   42
CONECT    5    6   44
CONECT    6    7   18   18
CONECT    7    8    8   13
CONECT    8    9   45
CONECT    9   10   10   46
CONECT   10   11   47
CONECT   11   12   13   13
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   48
CONECT   18   19   41
CONECT   19   20   20   49
CONECT   20   21   50
CONECT   21   22   22   40
CONECT   22   23   34
CONECT   23   24   24   29
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27   53
CONECT   27   28   29   29
CONECT   29   30
CONECT   30   31   31   32   32
CONECT   30   33
CONECT   33   54
CONECT   34   35   35   55
CONECT   35   36   39
CONECT   36   37   37   38
CONECT   38   56
CONECT   39   40   40
CONECT   40   41
CONECT   41   42   42
END

HMDB0244391
     RDKit          3D
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.9318    3.5781    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    3.6295    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    4.8382    1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    2.4076    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    1.2250    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    0.0634    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -1.1987   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762   -2.3052    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -3.4946    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -3.6307   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -2.5559   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623   -2.7500   -3.0197 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -1.3596   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -0.0753   -2.4608 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5711   -0.6820   -3.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    0.8819   -2.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    0.7798   -2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.1382    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.9589    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -0.8244    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.3509    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    0.4094    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -0.8027    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.7496    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -2.9003    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -3.1247    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -2.2148   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -2.5436   -1.4395 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -1.0387   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    0.0301   -1.6345 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6618    1.4612   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -0.1858   -2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -0.3599   -2.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    1.6276    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    2.7585    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    4.0374    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    5.0751    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    4.0936    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    2.6171    1.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    1.4587    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.3615    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    2.4584    0.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    5.5946    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746    1.2202    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -2.1718    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -4.3602    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -4.5749   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134    0.2357   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -1.9170   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -1.7036    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -1.5653    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -3.6144    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -4.0640    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    0.4816   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    1.7582    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    4.1547    2.6384 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 22 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  4  1  0
 13  7  1  0
 41 18  1  0
 40 21  1  0
 29 23  1  0
  3 43  1  0
  5 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 33 54  1  0
 34 55  1  0
 38 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylate	Generator
4,7-Bis(chlorosulphophenyl)-1,10-phenanthroline-2,9-dicarboxylate	Generator
4,7-Bis(chlorosulphophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid	Generator
4,7-Bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylate	HMDB
4,7-Bis(3-chloro-2-sulphophenyl)-1,10-phenanthroline-2,9-dicarboxylate	HMDB
4,7-Bis(3-chloro-2-sulphophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid	HMDB
BCPDA	HMDB

Chemical Formula

C₂₆H₁₄Cl₂N₂O₁₀S₂

Average Molecular Weight

649.42

Monoisotopic Molecular Weight

647.9466924

IUPAC Name

4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

Traditional Name

4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=NC2=C(C=CC3=C2N=C(C=C3C2=C(C(Cl)=CC=C2)S(O)(=O)=O)C(O)=O)C(=C1)C1=C(C(Cl)=CC=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C26H14Cl2N2O10S2/c27-17-5-1-3-13(23(17)41(35,36)37)15-9-19(25(31)32)29-21-11(15)7-8-12-16(10-20(26(33)34)30-22(12)21)14-4-2-6-18(28)24(14)42(38,39)40/h1-10H,(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40)

InChI Key

VEJHUGGPLQWGPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
1,10-phenanthroline
Quinoline-2-carboxylic acid
4-phenylpyridine
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Chlorobenzene
Halobenzene
Pyridine
Benzenoid
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Aryl chloride
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Azacycle
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	0.03	ALOGPS
logP	-0.16	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	4.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	209.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.8 m³·mol⁻¹	ChemAxon
Polarizability	59.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.609	30932474
DeepCCS	[M-H]-	219.784	30932474
DeepCCS	[M-2H]-	253.025	30932474
DeepCCS	[M+Na]+	227.215	30932474
AllCCS	[M+H]+	235.1	32859911
AllCCS	[M+H-H2O]+	233.8	32859911
AllCCS	[M+NH4]+	236.3	32859911
AllCCS	[M+Na]+	236.7	32859911
AllCCS	[M-H]-	221.2	32859911
AllCCS	[M+Na-2H]-	222.1	32859911
AllCCS	[M+HCOO]-	223.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid	OC(=O)C1=NC2=C(C=CC3=C2N=C(C=C3C2=C(C(Cl)=CC=C2)S(O)(=O)=O)C(O)=O)C(=C1)C1=C(C(Cl)=CC=C1)S(O)(=O)=O	7318.8	Standard polar	33892256
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid	OC(=O)C1=NC2=C(C=CC3=C2N=C(C=C3C2=C(C(Cl)=CC=C2)S(O)(=O)=O)C(O)=O)C(=C1)C1=C(C(Cl)=CC=C1)S(O)(=O)=O	3099.2	Standard non polar	33892256
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid	OC(=O)C1=NC2=C(C=CC3=C2N=C(C=C3C2=C(C(Cl)=CC=C2)S(O)(=O)=O)C(O)=O)C(=C1)C1=C(C(Cl)=CC=C1)S(O)(=O)=O	5582.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C3C2=N1	5067.5	Semi standard non polar	33892256
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C3C2=N1	5382.9	Standard non polar	33892256
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C3C2=N1	7001.8	Standard polar	33892256
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O)N=C3C2=N1	5112.0	Semi standard non polar	33892256
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O)N=C3C2=N1	5354.7	Standard non polar	33892256
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O)N=C3C2=N1	7100.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 10V, Positive-QTOF	splash10-0002-0000009000-6af1af5b14950357564b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 20V, Positive-QTOF	splash10-00di-0000090000-ebebd1adcf2e448a2117	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 40V, Positive-QTOF	splash10-0pi0-0000190000-2baa22aff0cb14a1e594	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 10V, Negative-QTOF	splash10-0a4i-0000090000-a43b507bc1029703443c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 20V, Negative-QTOF	splash10-0a4i-1000090000-a524fb4d6ccfae4b32a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 40V, Negative-QTOF	splash10-001i-9100060000-8ff387025ab3bbfdb636	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

115602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130699

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

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 ]

Showing metabocard for 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid (HMDB0244391)

MOL for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D MOL for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D SDF for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D-SDF for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

PDB for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D PDB for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

SMILES for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

INCHI for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

Structure for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D Structure for HMDB0244391 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra