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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:19:35 UTC

Update Date

2021-09-26 23:13:42 UTC

HMDB ID

HMDB0257389

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid

Description

6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,7-dichloro-5-(n,n-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic 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

HMDB0257389
     RDKit          3D
6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.5501   -0.2549   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    0.9372   -0.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.5446   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    1.8551    0.1508 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8113    2.2023    1.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    3.1725   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.0702    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.2005    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.7496    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.0357    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.2386    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.1280    2.7062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    1.7970    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    3.4191    1.8968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.8288    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.8284    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.3585   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -2.1536   -1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -0.0959   -0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -2.0845    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -0.2200    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -1.1882   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.3864    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.5738   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.9297   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.9557   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -0.7248   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -2.7234    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.3410    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -2.8499    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -2.3339   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  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
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 13  7  1  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
 16 28  1  0
 19 29  1  0
 20 30  1  0
 20 31  1  0
M  END

  Mrv1652309112120192D          

 20 21  0  0  0  0            999 V2000
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    1.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257389

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)S(=O)(=O)C1=C(Cl)C(Cl)=C2OC(CC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11Cl2NO5S/c1-14(2)20(17,18)7-4-5-3-6(11(15)16)19-10(5)9(13)8(7)12/h4,6H,3H2,1-2H3,(H,15,16)

> <INCHI_KEY>
ZTFUDCAAHOVUPH-UHFFFAOYSA-N

> <FORMULA>
C11H11Cl2NO5S

> <MOLECULAR_WEIGHT>
340.17

> <EXACT_MASS>
338.973499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.499276293827705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.8068749063333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.722164912747474

> <JCHEM_PKA_STRONGEST_BASIC>
-5.001566749367326

> <JCHEM_POLAR_SURFACE_AREA>
83.91

> <JCHEM_REFRACTIVITY>
73.22160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257389
     RDKit          3D
6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.5501   -0.2549   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    0.9372   -0.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.5446   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    1.8551    0.1508 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8113    2.2023    1.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    3.1725   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.0702    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.2005    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.7496    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.0357    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.2386    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.1280    2.7062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    1.7970    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    3.4191    1.8968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.8288    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.8284    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.3585   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -2.1536   -1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -0.0959   -0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -2.0845    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -0.2200    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -1.1882   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.3864    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.5738   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.9297   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.9557   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -0.7248   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -2.7234    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.3410    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -2.8499    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -2.3339   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  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
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 13  7  1  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
 16 28  1  0
 19 29  1  0
 20 30  1  0
 20 31  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.925   5.153   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       7.591   4.383   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       6.821   5.717   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.361   3.049   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.090   4.177   0.000  0.00  0.00           O+0
HETATM   19 Cl   UNK     0       4.924  -0.237   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0       7.591   1.303   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    9                                                            
CONECT   20    8                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0257389
HETATM    1  C1  UNL     1      -3.550  -0.255  -0.065  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.167   0.937  -0.798  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.642   0.545  -2.070  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.101   1.855   0.151  1.00  0.00           S  
HETATM    5  O1  UNL     1      -2.811   2.202   1.444  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.863   3.173  -0.552  1.00  0.00           O  
HETATM    7  C3  UNL     1      -0.622   1.070   0.559  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.327  -0.201   0.137  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.883  -0.750   0.511  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.781  -0.036   1.295  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.482   1.239   1.716  1.00  0.00           C  
HETATM   12 CL1  UNL     1       2.629   2.128   2.706  1.00  0.00          CL  
HETATM   13  C8  UNL     1       0.273   1.797   1.347  1.00  0.00           C  
HETATM   14 CL2  UNL     1      -0.081   3.419   1.897  1.00  0.00          CL  
HETATM   15  O3  UNL     1       2.898  -0.829   1.510  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.954  -1.828   0.511  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.701  -1.359  -0.658  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.831  -2.154  -1.633  1.00  0.00           O  
HETATM   19  O5  UNL     1       4.272  -0.096  -0.755  1.00  0.00           O  
HETATM   20  C11 UNL     1       1.496  -2.084   0.224  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.629  -0.220   0.220  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.391  -1.188  -0.664  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.998  -0.386   0.878  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.690  -0.574  -2.217  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.609   0.930  -2.162  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.233   0.956  -2.929  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.049  -0.725  -0.472  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.418  -2.723   0.975  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.749   0.341   0.025  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.103  -2.850   0.899  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.294  -2.334  -0.816  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4
CONECT    3   24   25   26
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8    8   13
CONECT    8    9   27
CONECT    9   10   10   20
CONECT   10   11   15
CONECT   11   12   13   13
CONECT   13   14
CONECT   15   16
CONECT   16   17   20   28
CONECT   17   18   18   19
CONECT   19   29
CONECT   20   30   31
END

HMDB0257389
     RDKit          3D
6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.5501   -0.2549   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    0.9372   -0.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    0.5446   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    1.8551    0.1508 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8113    2.2023    1.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    3.1725   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.0702    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.2005    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.7496    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.0357    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.2386    1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.1280    2.7062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    1.7970    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    3.4191    1.8968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.8288    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.8284    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.3585   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -2.1536   -1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -0.0959   -0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -2.0845    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -0.2200    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -1.1882   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.3864    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.5738   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.9297   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.9557   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -0.7248   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -2.7234    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.3410    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -2.8499    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -2.3339   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  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
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 13  7  1  0
 20  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
 16 28  1  0
 19 29  1  0
 20 30  1  0
 20 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylate	Generator
6,7-Dichloro-5-(N,N-dimethylsulphamoyl)-2,3-dihydrobenzofuran-2-carboxylate	Generator
6,7-Dichloro-5-(N,N-dimethylsulphamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid	Generator
6,7-Dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylate	HMDB
6,7-Dichloro-5-(dimethylsulphamoyl)-2,3-dihydro-1-benzofuran-2-carboxylate	HMDB
6,7-Dichloro-5-(dimethylsulphamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid	HMDB
5-Dimethylsulfamoyl-6,7-dichloro-2,3-dihydrobenzofuran-2-carboxylic acid	HMDB

Chemical Formula

C₁₁H₁₁Cl₂NO₅S

Average Molecular Weight

340.17

Monoisotopic Molecular Weight

338.973499

IUPAC Name

6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

Traditional Name

6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(C)S(=O)(=O)C1=C(Cl)C(Cl)=C2OC(CC2=C1)C(O)=O

InChI Identifier

InChI=1S/C11H11Cl2NO5S/c1-14(2)20(17,18)7-4-5-3-6(11(15)16)19-10(5)9(13)8(7)12/h4,6H,3H2,1-2H3,(H,15,16)

InChI Key

ZTFUDCAAHOVUPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Aryl chloride
Aryl halide
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	1.61	ALOGPS
logP	1.81	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.22 m³·mol⁻¹	ChemAxon
Polarizability	30.5 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]+	170.145	30932474
DeepCCS	[M-H]-	167.787	30932474
DeepCCS	[M-2H]-	200.673	30932474
DeepCCS	[M+Na]+	176.238	30932474
AllCCS	[M+H]+	168.4	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	171.2	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	166.4	32859911
AllCCS	[M+Na-2H]-	166.4	32859911
AllCCS	[M+HCOO]-	166.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid	CN(C)S(=O)(=O)C1=C(Cl)C(Cl)=C2OC(CC2=C1)C(O)=O	3582.1	Standard polar	33892256
6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid	CN(C)S(=O)(=O)C1=C(Cl)C(Cl)=C2OC(CC2=C1)C(O)=O	2558.7	Standard non polar	33892256
6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid	CN(C)S(=O)(=O)C1=C(Cl)C(Cl)=C2OC(CC2=C1)C(O)=O	2610.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9051000000-3dfbf123b65ad2dec5e4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

53946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59802

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 6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid (HMDB0257389)

MOL for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D MOL for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D SDF for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D-SDF for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

PDB for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D PDB for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

SMILES for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

INCHI for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

Structure for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

3D Structure for HMDB0257389 (6,7-Dichloro-5-(N,N-dimethylsulfamoyl)-2,3-dihydrobenzofuran-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra