Hmdb loader

Showing metabocard for 3-Oxo-4-phenyl-butyricacidethylester (HMDB0248210)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:24:06 UTC
Update Date2021-09-26 22:58:23 UTC
HMDB IDHMDB0248210
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Oxo-4-phenyl-butyricacidethylester
Descriptionendosulfan, also known as benzoepin, belongs to the class of organic compounds known as sulfite esters. These are organic compounds containing an organic group attached to the sulfite oxoanion, with the formula R[SO3]2-. Based on a literature review very few articles have been published on endosulfan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-oxo-4-phenyl-butyricacidethylester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Oxo-4-phenyl-butyricacidethylester 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 HMDB0248210 (3-Oxo-4-phenyl-butyricacidethylester)


  Mrv0541 08251413482D          

 19 21  0  0  0  0            999 V2000
    2.5702    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1106    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
    1.2101    1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    1.5444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    2.3832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.0031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.7848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6782    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
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248210 (3-Oxo-4-phenyl-butyricacidethylester)

HMDB0251790
     RDKit          3D
Endosulfan II
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.3019    0.9244    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    0.4007    0.3918 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.0843    1.5491    1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.0155    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    0.6132    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.8766    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.1083   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.1020   -1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -1.1956   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -2.8348   -0.8188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.2337   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.5391   -3.3446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.9512   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    2.3021   -1.9301 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    0.8533    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    2.0719    1.3647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.5607    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -1.1309    2.2016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -0.6664    0.3099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    0.2216    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.8709    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.1539   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -1.4609    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -1.5288   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.8939   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
  8  2  1  0
 17  9  1  0
 15  5  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
M  END
Download

3D SDF for HMDB0248210 (3-Oxo-4-phenyl-butyricacidethylester)


  Mrv0541 08251413482D          

 19 21  0  0  0  0            999 V2000
    2.5702    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1106    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
    1.2101    1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    1.5444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -0.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    2.3832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.0031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.7848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6782    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
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248210

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

> <INCHI_KEY>
RDYMFSUJUZBWLH-UHFFFAOYSA-N

> <FORMULA>
C9H6Cl6O3S

> <MOLECULAR_WEIGHT>
406.925

> <EXACT_MASS>
403.81688099

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
31.81385198709113

> <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-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.5991262023333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4864099707963145

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
76.9761

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endosulfan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248210 (3-Oxo-4-phenyl-butyricacidethylester)

HMDB0251790
     RDKit          3D
Endosulfan II
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.3019    0.9244    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    0.4007    0.3918 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.0843    1.5491    1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.0155    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    0.6132    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.8766    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.1083   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.1020   -1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -1.1956   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -2.8348   -0.8188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.2337   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.5391   -3.3446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.9512   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    2.3021   -1.9301 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    0.8533    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    2.0719    1.3647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.5607    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -1.1309    2.2016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -0.6664    0.3099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    0.2216    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.8709    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    1.1539   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -1.4609    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -1.5288   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.8939   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
  8  2  1  0
 17  9  1  0
 15  5  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
M  END
Download

PDB for HMDB0248210 (3-Oxo-4-phenyl-butyricacidethylester)

HEADER    PROTEIN                                 25-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-AUG-14         0                                  
HETATM    1  C   UNK     0       4.798   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   2.267   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      -0.469   2.883   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -0.493  -0.255   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       2.099   4.449   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       2.037  -1.873   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.298   1.465   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       3.034   0.187   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       8.557   1.256   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.297   2.658   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.280  -0.117   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       6.957   1.266   0.000  0.00  0.00           S+0
CONECT    1    3   17                                                       
CONECT    2    4   18                                                       
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   19                                                            
CONECT   17    1   19                                                       
CONECT   18    2   19                                                       
CONECT   19   16   17   18                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
Download

3D PDB for HMDB0248210 (3-Oxo-4-phenyl-butyricacidethylester)

COMPND    HMDB0251793
HETATM    1  O1  UNL     1       3.154   0.582  -1.497  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.052   0.030  -0.093  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.507   1.098   1.046  1.00  0.00           O  
HETATM    4  C1  UNL     1       1.214   0.942   1.461  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.352   0.568   0.308  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.133  -0.945   0.204  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.135  -1.569  -0.715  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.378  -1.497  -0.046  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.276  -0.987  -0.281  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -2.024  -2.518  -0.414  1.00  0.00          CL  
HETATM   11  C6  UNL     1      -1.472  -0.072  -1.467  1.00  0.00           C  
HETATM   12 CL2  UNL     1      -1.638  -0.557  -3.146  1.00  0.00          CL  
HETATM   13  C7  UNL     1      -1.505   1.196  -1.065  1.00  0.00           C  
HETATM   14 CL3  UNL     1      -1.961   2.637  -1.920  1.00  0.00          CL  
HETATM   15  C8  UNL     1      -1.040   1.142   0.368  1.00  0.00           C  
HETATM   16 CL4  UNL     1      -1.267   2.554   1.278  1.00  0.00          CL  
HETATM   17  C9  UNL     1      -1.882  -0.072   0.808  1.00  0.00           C  
HETATM   18 CL5  UNL     1      -3.592   0.187   0.568  1.00  0.00          CL  
HETATM   19 CL6  UNL     1      -1.451  -0.615   2.421  1.00  0.00          CL  
HETATM   20  H1  UNL     1       0.836   1.931   1.852  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.211   0.180   2.281  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.865   0.844  -0.657  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.209  -1.383   1.203  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.883  -2.638  -0.816  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.180  -1.036  -1.682  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4
CONECT    4    5   20   21
CONECT    5    6   15   22
CONECT    6    7    9   23
CONECT    7    8   24   25
CONECT    9   10   11   17
CONECT   11   12   13   13
CONECT   13   14   15
CONECT   15   16   17
CONECT   17   18   19
END
Download

SMILES for HMDB0248210 (3-Oxo-4-phenyl-butyricacidethylester)

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

INCHI for HMDB0248210 (3-Oxo-4-phenyl-butyricacidethylester)

InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfiteChEBI
1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphiteChEBI
1,9,10,11,12,12-Hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxideChEBI
alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfiteChEBI
BenzoepinChEBI
1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulphiteGenerator
1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulfiteGenerator
a,b-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfiteGenerator
a,b-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulphiteGenerator
alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulphiteGenerator
Α,β-1,2,3,4,7,7-hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfiteGenerator
Α,β-1,2,3,4,7,7-hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulphiteGenerator
endoSulphanGenerator
ThiotoxMeSH, HMDB
ThiodanMeSH, HMDB
beta-EndosulfanMeSH, HMDB
ThiodonMeSH, HMDB
alpha EndosulfanMeSH, HMDB
alpha-EndosulfanMeSH, HMDB
beta EndosulfanMeSH, HMDB
Chemical FormulaC9H6Cl6O3S
Average Molecular Weight406.925
Monoisotopic Molecular Weight403.81688099
IUPAC Name1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one
Traditional Nameendosulfan
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl
InChI Identifier
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
InChI KeyRDYMFSUJUZBWLH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfite esters. These are organic compounds containing an organic group attached to the sulfite oxoanion, with the formula R[SO3]2-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic sulfites
Direct ParentSulfite esters
Alternative Parents
Substituents
  • Sulfite ester
  • Oxacycle
  • Chloroalkene
  • Haloalkene
  • Organoheterocyclic compound
  • Vinyl halide
  • Vinyl chloride
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP4.32ALOGPS
logP2.6ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.98 m³·mol⁻¹ChemAxon
Polarizability31.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+173.30230932474
DeepCCS[M-H]-170.94430932474
DeepCCS[M-2H]-203.91930932474
DeepCCS[M+Na]+179.39530932474
AllCCS[M+H]+168.832859911
AllCCS[M+H-H2O]+166.232859911
AllCCS[M+NH4]+171.232859911
AllCCS[M+Na]+171.932859911
AllCCS[M-H]-166.832859911
AllCCS[M+Na-2H]-167.032859911
AllCCS[M+HCOO]-167.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-6839000000-c9547e9129c46466e9512021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00kn-2691000000-d66e2736219436d733952014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 10V, Positive-QTOFsplash10-0udi-0001900000-14803a5488f7b56428682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 20V, Positive-QTOFsplash10-000i-0009000000-c53d9213cf67e512f24a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 40V, Positive-QTOFsplash10-0fy9-3019000000-b61f370914dcbdd006e02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 10V, Negative-QTOFsplash10-0udi-0001900000-4a6457e8c8712884b8402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 20V, Negative-QTOFsplash10-0udr-1009700000-1f6854b3041bccaaf5b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 40V, Negative-QTOFsplash10-0udi-2009000000-0d683166427dc5b151752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 10V, Positive-QTOFsplash10-0udi-0000900000-2eefcdeb338309d303ac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 20V, Positive-QTOFsplash10-0udi-0000900000-2eefcdeb338309d303ac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 40V, Positive-QTOFsplash10-0udi-0108900000-cbd073f44cae72c878ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 10V, Negative-QTOFsplash10-0udi-0000900000-e2d19f5f0adc47d59a362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 20V, Negative-QTOFsplash10-0udi-0000900000-62f46a28d1c6ad7c71732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-4-phenyl-butyricacidethylester 40V, Negative-QTOFsplash10-0ue9-4000900000-3f8af71ab3b4673562622021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3111
KEGG Compound IDC11090
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEndosulfan
METLIN IDNot Available
PubChem Compound3224
PDB IDNot Available
ChEBI ID4791
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 ]