Hmdb loader

Showing metabocard for Endosulfan sulfate (HMDB0251794)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:24:37 UTC
Update Date2021-09-26 23:04:02 UTC
HMDB IDHMDB0251794
Secondary Accession NumbersNone
Metabolite Identification
Common NameEndosulfan sulfate
DescriptionEndosulfan sulfate belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group). Based on a literature review very few articles have been published on Endosulfan sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Endosulfan sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Endosulfan sulfate 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251794 (Endosulfan sulfate)


  Mrv1652307282022252D          

 20 22  0  0  0  0            999 V2000
    2.5700    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    1.5502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -0.1425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    2.3967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -1.0142    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    0.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    0.0696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.6781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251794 (Endosulfan sulfate)

HMDB0251794
     RDKit          3D
Endosulfan sulfate
 26 28  0  0  0  0  0  0  0  0999 V2000
    2.6410   -2.2941   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.9149   -0.4333 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0200   -0.3899   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    0.0683   -1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.2192   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.8453    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.6581    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -1.4033    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.9534    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.7490    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.1420    1.3987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.3971   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -1.3597   -1.6691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.8484   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    1.7391   -2.4351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    1.4289    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    3.1143    0.4830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    0.5778    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.6749    2.9067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.9119    1.4236 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.6444   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    1.9230   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.0476    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.0294   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -2.4804    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -1.2721    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9  2  1  0
 18 10  1  0
 16  6  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
M  END
Download

3D SDF for HMDB0251794 (Endosulfan sulfate)


  Mrv1652307282022252D          

 20 22  0  0  0  0            999 V2000
    2.5700    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    1.5502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -0.1425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    2.3967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -1.0142    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    0.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    0.0696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.6781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251794

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

> <INCHI_KEY>
AAPVQEMYVNZIOO-UHFFFAOYSA-N

> <FORMULA>
C9H6Cl6O4S

> <MOLECULAR_WEIGHT>
422.925

> <EXACT_MASS>
419.811795612

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
32.644550716609146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.161313103

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
78.419

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251794 (Endosulfan sulfate)

HMDB0251794
     RDKit          3D
Endosulfan sulfate
 26 28  0  0  0  0  0  0  0  0999 V2000
    2.6410   -2.2941   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.9149   -0.4333 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0200   -0.3899   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    0.0683   -1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.2192   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.8453    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.6581    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -1.4033    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.9534    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.7490    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.1420    1.3987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.3971   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -1.3597   -1.6691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.8484   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    1.7391   -2.4351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    1.4289    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    3.1143    0.4830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    0.5778    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.6749    2.9067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.9119    1.4236 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.6444   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    1.9230   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.0476    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.0294   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -2.4804    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -1.2721    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9  2  1  0
 18 10  1  0
 16  6  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
M  END
Download

PDB for HMDB0251794 (Endosulfan sulfate)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       4.797   3.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.776  -0.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.645   2.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.788   0.459   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.920   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.911   0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.259   2.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.240  -0.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.864   1.297   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -0.487   2.894   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -0.510  -0.266   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       2.098   4.474   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       2.036  -1.893   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.250   1.457   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       3.052   0.130   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       8.350   2.169   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.341   0.346   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.296   2.657   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.279  -0.117   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       6.956   1.266   0.000  0.00  0.00           S+0
CONECT    1    3   18                                                       
CONECT    2    4   19                                                       
CONECT    3    1    4    7                                                  
CONECT    4    2    3    8                                                  
CONECT    5    6    7   10                                                  
CONECT    6    5    8   11                                                  
CONECT    7    3    5    9   12                                             
CONECT    8    4    6    9   13                                             
CONECT    9    7    8   14   15                                             
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18    1   20                                                       
CONECT   19    2   20                                                       
CONECT   20   16   17   18   19                                             
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END
Download

3D PDB for HMDB0251794 (Endosulfan sulfate)

COMPND    HMDB0251795
HETATM    1  O1  UNL     1       3.031  -0.933   0.339  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.881   0.450  -0.166  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.278   0.976  -0.458  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.987   0.593  -1.546  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.962  -0.319  -1.667  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.271  -0.653  -0.396  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.046   0.582   0.486  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.065   0.716   1.555  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.168   1.426   1.024  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.370   0.499   0.972  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -1.728   1.192   2.481  1.00  0.00          CL  
HETATM   12  C6  UNL     1      -2.236   0.934  -0.177  1.00  0.00           C  
HETATM   13 CL2  UNL     1      -3.315   2.311  -0.192  1.00  0.00          CL  
HETATM   14  C7  UNL     1      -1.990   0.047  -1.148  1.00  0.00           C  
HETATM   15 CL3  UNL     1      -2.584   0.256  -2.790  1.00  0.00          CL  
HETATM   16  C8  UNL     1      -1.165  -1.088  -0.606  1.00  0.00           C  
HETATM   17 CL4  UNL     1      -1.400  -2.601  -1.356  1.00  0.00          CL  
HETATM   18  C9  UNL     1      -1.618  -1.017   0.867  1.00  0.00           C  
HETATM   19 CL5  UNL     1      -3.314  -1.420   1.038  1.00  0.00          CL  
HETATM   20 CL6  UNL     1      -0.550  -1.933   1.911  1.00  0.00          CL  
HETATM   21  H1  UNL     1       0.208   0.071  -2.397  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.387  -1.257  -2.089  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.759  -1.462   0.185  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.152   1.459  -0.213  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.652   1.384   2.348  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.424  -0.212   1.997  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    9
CONECT    4    5
CONECT    5    6   21   22
CONECT    6    7   16   23
CONECT    7    8   10   24
CONECT    8    9   25   26
CONECT   10   11   12   18
CONECT   12   13   14   14
CONECT   14   15   16
CONECT   16   17   18
CONECT   18   19   20
END
Download

SMILES for HMDB0251794 (Endosulfan sulfate)

ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl
Download

INCHI for HMDB0251794 (Endosulfan sulfate)

InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
endoSulfan sulfuric acidGenerator
endoSulphan sulphateGenerator
endoSulphan sulphuric acidGenerator
endoSulfan sulphateMeSH
Chemical FormulaC9H6Cl6O4S
Average Molecular Weight422.925
Monoisotopic Molecular Weight419.811795612
IUPAC Name1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione
Traditional Name1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda6-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene-5,5-dione
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl
InChI Identifier
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
InChI KeyAAPVQEMYVNZIOO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid diesters
Alternative Parents
Substituents
  • Sulfuric acid diester
  • Alkyl sulfate
  • Vinyl chloride
  • Vinyl halide
  • Organoheterocyclic compound
  • Haloalkene
  • Chloroalkene
  • Oxacycle
  • Alkyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Alkyl halide
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.02ALOGPS
logP3.16ChemAxon
logS-4.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity78.42 m³·mol⁻¹ChemAxon
Polarizability32.64 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+176.3530932474
DeepCCS[M-H]-173.99230932474
DeepCCS[M-2H]-207.57130932474
DeepCCS[M+Na]+182.79830932474
AllCCS[M+H]+170.932859911
AllCCS[M+H-H2O]+168.432859911
AllCCS[M+NH4]+173.332859911
AllCCS[M+Na]+173.932859911
AllCCS[M-H]-168.032859911
AllCCS[M+Na-2H]-168.132859911
AllCCS[M+HCOO]-168.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.9456 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.95 minutes32390414

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Endosulfan sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-08-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endosulfan sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endosulfan sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0079-2393100000-82ea23da9fa65ba9ec632014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Endosulfan sulfate 45V, Negative-QTOFsplash10-0002-9000000000-bcfc0ef54bb49abc2d992021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Endosulfan sulfate 60V, Negative-QTOFsplash10-0002-9000000000-1d4eb1166470011ca45f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Endosulfan sulfate 15V, Negative-QTOFsplash10-0002-9000000000-b427a7756f10c58e23532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Endosulfan sulfate 75V, Negative-QTOFsplash10-0002-9000000000-d24fe9db5cdc9ba634d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Endosulfan sulfate 90V, Negative-QTOFsplash10-0002-9000000000-897c73a04862ce32ab172021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 10V, Positive-QTOFsplash10-00di-0000900000-26e3e675c4ae347bd21e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 20V, Positive-QTOFsplash10-000i-0009000000-4fd01200e6c319f6890f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 40V, Positive-QTOFsplash10-0ff9-3019000000-20d38c59f554d946135e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 10V, Negative-QTOFsplash10-014i-0001900000-1d7035bc1ff68ecff9512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 20V, Negative-QTOFsplash10-014r-1009800000-800f704d9bb496d724682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 40V, Negative-QTOFsplash10-0udi-2009100000-76b57f01be79557bc9e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 10V, Positive-QTOFsplash10-00di-0000900000-f67404d0abf93a88ef2e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 20V, Positive-QTOFsplash10-00di-0000900000-f67404d0abf93a88ef2e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 40V, Positive-QTOFsplash10-00di-0009600000-6e614cac5b1bd89c20c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 10V, Negative-QTOFsplash10-014i-0000900000-abc9129ca251561f0bb62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 20V, Negative-QTOFsplash10-014i-0000900000-93029fc8eccef788adb92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endosulfan sulfate 40V, Negative-QTOFsplash10-014i-2000900000-bd75593ef06e70824c902021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEndosulfan
METLIN IDNot Available
PubChem Compound13940
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]