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Showing metabocard for Bisphenol S (HMDB0240712)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:55:16 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240712
Secondary Accession NumbersNone
Metabolite Identification
Common NameBisphenol S
DescriptionBisphenol S, also known as DHDPHS, belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Bisphenol S is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Bisphenol S.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240712 (Bisphenol S)


  Mrv1572004191604202D          

 17 18  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
Download

3D MOL for HMDB0240712 (Bisphenol S)

HMDB0240712
     RDKit          3D
Bisphenol S
 27 28  0  0  0  0  0  0  0  0999 V2000
    0.2107    2.8238    0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    1.3670    1.3051 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0045    1.3387    2.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.7848    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.2546   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    0.7355   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -0.2400   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -0.7463   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.6946    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.1891    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.4548    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.8122   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    0.1072   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.0002   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -1.7028   -0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -1.3811    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.6539    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    2.0211   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    1.1003   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -1.5540   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -1.4688    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.5999    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.6803   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.4128   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -1.4248   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.2511    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.9865    2.3218 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10  4  1  0
 17 11  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
M  END
Download

3D SDF for HMDB0240712 (Bisphenol S)


  Mrv1572004191604202D          

 17 18  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240712

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

> <INCHI_KEY>
VPWNQTHUCYMVMZ-UHFFFAOYSA-N

> <FORMULA>
C12H10O4S

> <MOLECULAR_WEIGHT>
250.27

> <EXACT_MASS>
250.029979976

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11403867861816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxybenzenesulfonyl)phenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.320949816666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.026806670250751

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.418736208800143

> <JCHEM_PKA_STRONGEST_BASIC>
-6.579590756593981

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
63.552000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol S

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240712 (Bisphenol S)

HMDB0240712
     RDKit          3D
Bisphenol S
 27 28  0  0  0  0  0  0  0  0999 V2000
    0.2107    2.8238    0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    1.3670    1.3051 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0045    1.3387    2.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.7848    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    1.2546   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    0.7355   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -0.2400   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -0.7463   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.6946    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.1891    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.4548    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.8122   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    0.1072   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.0002   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -1.7028   -0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -1.3811    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.6539    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    2.0211   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    1.1003   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -1.5540   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -1.4688    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.5999    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.6803   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.4128   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -1.4248   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.2511    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.9865    2.3218 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10  4  1  0
 17 11  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
M  END
Download

PDB for HMDB0240712 (Bisphenol S)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.208   0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.128   0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       6.668   0.770   0.000  0.00  0.00           S+0
CONECT    1    5    9                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5    6   17                                                  
CONECT   12    7    8   17                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   17                                                            
CONECT   16   17                                                            
CONECT   17   11   12   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0240712 (Bisphenol S)

COMPND    HMDB0240712
HETATM    1  O1  UNL     1       0.211   2.824   0.918  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.097   1.367   1.305  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.004   1.339   2.818  1.00  0.00           O  
HETATM    4  C1  UNL     1      -1.415   0.785   0.653  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.957   1.255  -0.518  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.156   0.736  -0.957  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.855  -0.240  -0.282  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.069  -0.746  -0.751  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.286  -0.695   0.896  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.086  -0.189   1.353  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.457   0.455   0.733  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.128   0.812  -0.412  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.208   0.107  -0.887  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.653  -1.000  -0.209  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.750  -1.703  -0.706  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.999  -1.381   0.943  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.903  -0.654   1.411  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.427   2.021  -1.068  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.594   1.100  -1.883  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.995  -1.554  -1.368  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.826  -1.469   1.445  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.700  -0.600   2.293  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.817   1.680  -0.986  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.710   0.413  -1.784  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.673  -1.425  -0.391  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.350  -2.251   1.473  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.415  -0.986   2.322  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   11
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8    9
CONECT    8   20
CONECT    9   10   10   21
CONECT   10   22
CONECT   11   12   12   17
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   15   16
CONECT   15   25
CONECT   16   17   17   26
CONECT   17   27
END
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SMILES for HMDB0240712 (Bisphenol S)

OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1
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INCHI for HMDB0240712 (Bisphenol S)

InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1'-Sulfonylbis(4-hydroxybenzene)ChEBI
4,4'-Dihydroxydiphenyl sulfoneChEBI
Bis(4-hydroxyphenyl) sulfoneChEBI
Bis(p-hydroxyphenyl) sulfoneChEBI
DHDPHSChEBI
1,1'-Sulphonylbis(4-hydroxybenzene)Generator
4,4'-Dihydroxydiphenyl sulphoneGenerator
Bis(4-hydroxyphenyl) sulphoneGenerator
Bis(p-hydroxyphenyl) sulphoneGenerator
4,4'-SulphonyldiphenolHMDB
Bis(4-hydroxyphenyl)sulfoneHMDB
4-(4-Hydroxyphenyl)sulphonylphenolHMDB
Bisphenol SChEBI
Chemical FormulaC12H10O4S
Average Molecular Weight250.27
Monoisotopic Molecular Weight250.029979976
IUPAC Name4-(4-hydroxybenzenesulfonyl)phenol
Traditional Namebisphenol S
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
InChI KeyVPWNQTHUCYMVMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Substituents
  • Benzenesulfonyl group
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Sulfonyl
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP1.89ALOGPS
logP2.32ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.42ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.55 m³·mol⁻¹ChemAxon
Polarizability24.11 ųChemAxon
Number of Rings2ChemAxon
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]+160.77330932474
DeepCCS[M-H]-158.39830932474
DeepCCS[M-2H]-191.42230932474
DeepCCS[M+Na]+166.8530932474
AllCCS[M+H]+155.632859911
AllCCS[M+H-H2O]+151.832859911
AllCCS[M+NH4]+159.132859911
AllCCS[M+Na]+160.132859911
AllCCS[M-H]-152.232859911
AllCCS[M+Na-2H]-152.032859911
AllCCS[M+HCOO]-151.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bisphenol SOC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C13943.5Standard polar33892256
Bisphenol SOC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C12100.1Standard non polar33892256
Bisphenol SOC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C12788.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bisphenol S,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(S(=O)(=O)C2=CC=C(O)C=C2)C=C12551.0Semi standard non polar33892256
Bisphenol S,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(S(=O)(=O)C2=CC=C(O[Si](C)(C)C)C=C2)C=C12689.7Semi standard non polar33892256
Bisphenol S,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)C2=CC=C(O)C=C2)C=C12829.1Semi standard non polar33892256
Bisphenol S,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C13191.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bisphenol S GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 10V, Negative-QTOFsplash10-0002-0090000000-71e07fede287ba15d4d52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 90V, Negative-QTOFsplash10-0a4i-1900000000-1228c780d73365e23d132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 80V, Negative-QTOFsplash10-0002-0090000000-1a9b0ed70f1f002084af2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 35V, Negative-QTOFsplash10-0a4i-0900000000-a9b707b56fa966d676282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 55V, Negative-QTOFsplash10-0a4i-0900000000-9e552b0c1adcc4a42cd02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 35V, Negative-QTOFsplash10-0002-0190000000-2daa3fd7bc4e516c67832021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 55V, Negative-QTOFsplash10-0002-0090000000-7cfcc9ba34096ede370b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 15V, Negative-QTOFsplash10-0002-0090000000-08ba7cd357c789881a8b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 40V, Negative-QTOFsplash10-001i-0900000000-f0e23a66e831ba4aef0c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 20V, Negative-QTOFsplash10-0002-0290000000-1544f9491a7bbaac73e72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 30V, Negative-QTOFsplash10-0532-0950000000-dc2ddd932a1bd18eacd02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 45V, Negative-QTOFsplash10-0a4j-1950000000-edabaf52ced1a166b7822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 30V, Negative-QTOFsplash10-0002-0190000000-4fc607cf19798623ed0a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 60V, Negative-QTOFsplash10-0a4i-1900000000-9bfcad7ad4b34be8060d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 75V, Negative-QTOFsplash10-0a4i-1900000000-72c58c2a47b3ddd243582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 90V, Positive-QTOFsplash10-014i-9100000000-4af6ec9fbeb9ecbae0312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 35V, Positive-QTOFsplash10-0pb9-1940000000-20ac0e6a0d0407471d172021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 55V, Positive-QTOFsplash10-05fr-1900000000-2b8b08211a1513f1cb422021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 80V, Positive-QTOFsplash10-00di-3900000000-04270422ce53d836bf322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 55V, Positive-QTOFsplash10-0a4i-0900000000-fe95e9d0170e8f6018d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 35V, Positive-QTOFsplash10-0a4i-0920000000-34b554cbff4e81ef95352021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 20V, Positive-QTOFsplash10-0a4i-0940000000-677efef9b8081b1a724f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 30V, Positive-QTOFsplash10-0a4i-0900000000-b81590e82539d2e27a9d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 15V, Positive-QTOFsplash10-0udi-0390000000-aabc7ae6c5d4a134c0a72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Bisphenol S 10V, Positive-QTOFsplash10-0udi-0190000000-1afc763de17a43179c252021-09-20HMDB team, MONAView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 ID6374
KEGG Compound IDC14216
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBisphenol_S
METLIN IDNot Available
PubChem Compound6626
PDB IDNot Available
ChEBI ID34372
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1195201
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available