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Showing metabocard for Propylparaben sulfate (HMDB0240718)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:41:11 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240718
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropylparaben sulfate
DescriptionPropylparaben 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240718 (Propylparaben sulfate)


  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
Download

3D MOL for HMDB0240718 (Propylparaben sulfate)

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
Download

3D SDF for HMDB0240718 (Propylparaben sulfate)


  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

$$$$
Download

3D-SDF for HMDB0240718 (Propylparaben sulfate)

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
Download

PDB for HMDB0240718 (Propylparaben sulfate)

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
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3D PDB for HMDB0240718 (Propylparaben sulfate)

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
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SMILES for HMDB0240718 (Propylparaben sulfate)

CCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C1
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INCHI for HMDB0240718 (Propylparaben sulfate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
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 acidGenerator
Propylparaben sulphateGenerator
Propylparaben sulphuric acidGenerator
Propyl 4-hydroxybenzoate sulphate(1-)HMDB
Propyl 4-hydroxybenzoic acid sulfuric acid(1-)HMDB
Propyl 4-hydroxybenzoic acid sulphuric acid(1-)HMDB
Chemical FormulaC10H11O6S
Average Molecular Weight259.25
Monoisotopic Molecular Weight259.028182828
IUPAC Name4-(propoxycarbonyl)phenyl sulfate
Traditional Name4-(propoxycarbonyl)phenyl sulfate
CAS Registry NumberNot 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 KeyWEKBGFBWJOHXKR-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.2ALOGPS
logP2.08ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.73 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.21 m³·mol⁻¹ChemAxon
Polarizability24.4 ųChemAxon
Number of Rings1ChemAxon
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]+168.14630932474
DeepCCS[M-H]-165.78830932474
DeepCCS[M-2H]-198.68630932474
DeepCCS[M+Na]+174.23930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propylparaben sulfateCCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C13445.4Standard polar33892256
Propylparaben sulfateCCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C11913.3Standard non polar33892256
Propylparaben sulfateCCCOC(=O)C1=CC=C(OS([O-])(=O)=O)C=C11879.7Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben sulfate 10V, Negative-QTOFsplash10-0a4i-0190000000-234c522048027c29a0c52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben sulfate 20V, Negative-QTOFsplash10-0ab9-1490000000-d59ece805e8a24d4b0c12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben sulfate 40V, Negative-QTOFsplash10-0002-8900000000-37ec971807097fbab3072021-09-24Wishart LabView 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 ID58827259
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122198220
PDB IDNot Available
ChEBI ID133707
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 ReferencesNot Available