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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:41:11 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240718

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propylparaben sulfate

Description

Propylparaben sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on Propylparaben sulfate.

Structure

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

HMDB0240718
     RDKit          3D
Propylparaben sulfate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.3353    0.3805   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.0723   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    0.4141    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    0.0644    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.4522   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    1.1626   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.0556   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.7221    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -1.0865    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.6947   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -1.0659   -0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.2130    0.5400 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6191    1.2719    0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -0.5521   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -0.7193    2.1355 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7347    0.0818   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.4572   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -0.5180   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.0967    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.8313   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.3773   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -1.1726   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -0.0822    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    1.4945    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -1.0361    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.6983    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    0.4094   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.0643   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  9 26  1  0
 16 27  1  0
 17 28  1  0
M  CHG  1  15  -1
M  END


  Mrv1652311012019412D          

 17 17  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    2.8579   -1.6500    0.0000 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.9980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
HMDB0240718

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)/p-1

> <INCHI_KEY>
WEKBGFBWJOHXKR-UHFFFAOYSA-M

> <FORMULA>
C10H11O6S

> <MOLECULAR_WEIGHT>
259.25

> <EXACT_MASS>
259.028182828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.397616870969955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(propoxycarbonyl)phenyl sulfate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
2.0771744616666665

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.463376605328107

> <JCHEM_PKA_STRONGEST_BASIC>
-6.888167172748506

> <JCHEM_POLAR_SURFACE_AREA>
92.73

> <JCHEM_REFRACTIVITY>
58.20690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(propoxycarbonyl)phenyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240718
     RDKit          3D
Propylparaben sulfate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.3353    0.3805   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.0723   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    0.4141    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    0.0644    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.4522   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    1.1626   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.0556   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.7221    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -1.0865    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.6947   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -1.0659   -0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.2130    0.5400 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6191    1.2719    0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -0.5521   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -0.7193    2.1355 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7347    0.0818   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.4572   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -0.5180   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.0967    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.8313   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.3773   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -1.1726   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -0.0822    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    1.4945    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -1.0361    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.6983    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    0.4094   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.0643   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  9 26  1  0
 16 27  1  0
 17 28  1  0
M  CHG  1  15  -1
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      12.003  -6.930   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.773  -8.264   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.233  -5.596   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0240718
HETATM    1  C1  UNL     1      -5.335   0.381  -0.250  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.894  -0.072  -0.431  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.125   0.414   0.766  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.762   0.064   0.734  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.886   0.452  -0.258  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.345   1.163  -1.186  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.535   0.056  -0.241  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.022  -0.722   0.782  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.356  -1.086   0.785  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.221  -0.695  -0.208  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.534  -1.066  -0.185  1.00  0.00           O  
HETATM   12  S1  UNL     1       5.791  -0.213   0.540  1.00  0.00           S  
HETATM   13  O4  UNL     1       5.619   1.272   0.439  1.00  0.00           O  
HETATM   14  O5  UNL     1       7.099  -0.552  -0.133  1.00  0.00           O  
HETATM   15  O6  UNL     1       5.924  -0.719   2.136  1.00  0.00           O1-
HETATM   16  C9  UNL     1       2.735   0.082  -1.229  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.380   0.457  -1.241  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.969  -0.518  -0.008  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.445   1.097   0.585  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.740   0.831  -1.190  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.539   0.377  -1.371  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.857  -1.173  -0.481  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.565  -0.082   1.670  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.291   1.494   0.908  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.361  -1.036   1.564  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.758  -1.698   1.582  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.379   0.409  -2.026  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.037   1.064  -2.056  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   17
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   16
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   16   17   17   27
CONECT   17   28
END

HMDB0240718
     RDKit          3D
Propylparaben sulfate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.3353    0.3805   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.0723   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    0.4141    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    0.0644    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    0.4522   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    1.1626   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.0556   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.7221    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -1.0865    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.6947   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -1.0659   -0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.2130    0.5400 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6191    1.2719    0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -0.5521   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -0.7193    2.1355 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.7347    0.0818   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.4572   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -0.5180   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.0967    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.8313   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.3773   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   -1.1726   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -0.0822    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    1.4945    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -1.0361    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.6983    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    0.4094   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.0643   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  9 26  1  0
 16 27  1  0
 17 28  1  0
M  CHG  1  15  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propyl p-hydroxybenzoate sulfate(1-)	ChEBI
Propyl para-hydroxybenzoate sulfate(1-)	ChEBI
Propyl paraben sulfate(1-)	ChEBI
Propylparaben sulfate(1-)	ChEBI
Propyl p-hydroxybenzoate sulphate(1-)	Generator
Propyl p-hydroxybenzoic acid sulfuric acid(1-)	Generator
Propyl p-hydroxybenzoic acid sulphuric acid(1-)	Generator
Propyl para-hydroxybenzoate sulphate(1-)	Generator
Propyl para-hydroxybenzoic acid sulfuric acid(1-)	Generator
Propyl para-hydroxybenzoic acid sulphuric acid(1-)	Generator
Propyl paraben sulfuric acid(1-)	Generator
Propyl paraben sulphate(1-)	Generator
Propyl paraben sulphuric acid(1-)	Generator
Propylparaben sulfuric acid(1-)	Generator
Propylparaben sulphate(1-)	Generator
Propylparaben sulphuric acid(1-)	Generator
Propylparaben sulfuric acid	Generator
Propylparaben sulphate	Generator
Propylparaben sulphuric acid	Generator
Propyl 4-hydroxybenzoate sulphate(1-)	HMDB
Propyl 4-hydroxybenzoic acid sulfuric acid(1-)	HMDB
Propyl 4-hydroxybenzoic acid sulphuric acid(1-)	HMDB

Chemical Formula

C₁₀H₁₁O₆S

Average Molecular Weight

259.25

Monoisotopic Molecular Weight

259.028182828

IUPAC Name

4-(propoxycarbonyl)phenyl sulfate

Traditional Name

4-(propoxycarbonyl)phenyl sulfate

CAS Registry Number

Not Available

SMILES

CCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C1

InChI Identifier

InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)/p-1

InChI Key

WEKBGFBWJOHXKR-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240718)

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	1.2	ALOGPS
logP	2.08	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	58.21 m³·mol⁻¹	ChemAxon
Polarizability	24.4 Å³	ChemAxon
Number of Rings	1	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]+	168.146	30932474
DeepCCS	[M-H]-	165.788	30932474
DeepCCS	[M-2H]-	198.686	30932474
DeepCCS	[M+Na]+	174.239	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.5109 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2143.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	453.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	274.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	589.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	663.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1199.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	444.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1484.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	423.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	339.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	82.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propylparaben sulfate	CCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C1	3445.4	Standard polar	33892256
Propylparaben sulfate	CCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C1	1913.3	Standard non polar	33892256
Propylparaben sulfate	CCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C1	1879.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylparaben sulfate 10V, Negative-QTOF	splash10-0a4i-0190000000-234c522048027c29a0c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylparaben sulfate 20V, Negative-QTOF	splash10-0ab9-1490000000-d59ece805e8a24d4b0c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylparaben sulfate 40V, Negative-QTOF	splash10-0002-8900000000-37ec971807097fbab307	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

58827259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122198220

PDB ID

Not Available

ChEBI ID

133707

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

Not Available

Showing metabocard for Propylparaben sulfate (HMDB0240718)

MOL for HMDB0240718 (Propylparaben sulfate)

3D MOL for HMDB0240718 (Propylparaben sulfate)

3D SDF for HMDB0240718 (Propylparaben sulfate)

3D-SDF for HMDB0240718 (Propylparaben sulfate)

PDB for HMDB0240718 (Propylparaben sulfate)

3D PDB for HMDB0240718 (Propylparaben sulfate)

SMILES for HMDB0240718 (Propylparaben sulfate)

INCHI for HMDB0240718 (Propylparaben sulfate)

Structure for HMDB0240718 (Propylparaben sulfate)

3D Structure for HMDB0240718 (Propylparaben sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra