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Showing metabocard for Propylparaben (HMDB0032574)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:50:34 UTC
Update Date2023-02-21 17:22:23 UTC
HMDB IDHMDB0032574
Secondary Accession Numbers
  • HMDB32574
Metabolite Identification
Common NamePropylparaben
DescriptionPropylparaben, also known as propyl chemosept or propyl parasept, belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Propylparaben is a sweet, burnt, and hawthorn tasting compound. Propylparaben is a potentially toxic compound. Propylparaben is an antimicrobial agent, preservative, flavouring agent.
Structure
Data?1677000143
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032574 (Propylparaben)


  Mrv1652305271900272D          

 13 13  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032574 (Propylparaben)

HMDB0032574
     RDKit          3D
Propylparaben
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.5703    0.4377    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.5265   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    0.1866    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.2272    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -0.5491   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -1.3509   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -0.4162   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.1767   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -1.0347   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -0.1277   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195   -0.0345   -0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.6314    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.4715    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.0549    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.1275   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    1.5048    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    1.4911   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.2908   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    0.9667    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.7884    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -1.8809   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -1.6286   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    0.6144   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.3290    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    1.0740    1.3704 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
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0032574 (Propylparaben)


  Mrv1652305271900272D          

 13 13  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032574

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

> <INCHI_KEY>
QELSKZZBTMNZEB-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.34862036697895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.552487808

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500030087255478

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410476854477

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.33680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylparaben

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032574 (Propylparaben)

HMDB0032574
     RDKit          3D
Propylparaben
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.5703    0.4377    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.5265   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    0.1866    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.2272    0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -0.5491   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -1.3509   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -0.4162   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.1767   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -1.0347   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -0.1277   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195   -0.0345   -0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.6314    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.4715    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.0549    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.1275   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    1.5048    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    1.4911   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.2908   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    0.9667    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.7884    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -1.8809   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -1.6286   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    0.6144   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.3290    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    1.0740    1.3704 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
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0032574 (Propylparaben)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   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  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    2   13                                                       
CONECT    8    3    4   10                                                  
CONECT    9    5    6   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0032574 (Propylparaben)

COMPND    HMDB0032574
HETATM    1  C1  UNL     1       4.570   0.438   0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.090   0.526  -0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.317   0.187   1.026  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.935   0.227   0.859  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.221  -0.549  -0.032  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.829  -1.351  -0.750  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.245  -0.416  -0.119  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.985  -1.177  -0.998  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.370  -1.035  -1.063  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.040  -0.128  -0.248  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.420  -0.034  -0.362  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.297   0.631   0.630  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.927   0.472   0.675  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.724  -0.055   1.104  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.138  -0.127  -0.618  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.925   1.505   0.190  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.821   1.491  -0.654  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.902  -0.291  -0.958  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.586   0.967   1.783  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.639  -0.788   1.408  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.459  -1.881  -1.630  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.942  -1.629  -1.749  1.00  0.00           H  
HETATM   23  H10 UNL     1      -5.823   0.614  -1.012  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.841   1.329   1.253  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.349   1.074   1.370  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   13
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   12
CONECT   11   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0032574 (Propylparaben)

CCCOC(=O)C1=CC=C(O)C=C1
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INCHI for HMDB0032574 (Propylparaben)

InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxybenzoic acid propyl esterChEBI
4-Hydroxybenzoic acid, propyl esterChEBI
N-Propyl 4-hydroxybenzoateChEBI
N-Propyl p-hydroxybenzoateChEBI
N-Propyl parabenChEBI
p-Hydroxybenzoic acid propyl esterChEBI
p-Hydroxybenzoic propyl esterChEBI
p-Hydroxypropyl benzoateChEBI
p-OxybenzoesaeurepropylesterChEBI
Propyl p-hydroxybenzoateChEBI
Propyl parabenChEBI
Propyl parahydroxybenzoateChEBI
4-Hydroxybenzoate propyl esterGenerator
4-Hydroxybenzoate, propyl esterGenerator
N-Propyl 4-hydroxybenzoic acidGenerator
N-Propyl p-hydroxybenzoic acidGenerator
p-Hydroxybenzoate propyl esterGenerator
p-Hydroxypropyl benzoic acidGenerator
Propyl p-hydroxybenzoic acidGenerator
Propyl parahydroxybenzoic acidGenerator
3(Or 4)-hydroxybenzoic acid propyl esterMeSH
NipazolMeSH
Propyl 4-hydroxybenzoateMeSH
Propylparaben, monosodium saltMeSH
Bayer D 206MeSH
PEPHMeSH
4-Hydroxybenzoic acid propylesterHMDB
Aseptoform PHMDB
Benzoic acid, 4-hydroxy-, propyl esterHMDB
Benzoic acid, P-hydroxy-, propyl esterHMDB
Betacide PHMDB
Betacine PHMDB
Chemacide PKHMDB
Chemocide PKHMDB
Chemoside PKHMDB
Lexgard PHMDB
N-Propyl-P-hydroxybenzoateHMDB
N-PropylparabenHMDB
Nipagin PHMDB
NipasolHMDB
P-Hydroxybenzoic acid N-propyl esterHMDB
P-Hydroxybenzoic acid, propyl esterHMDB
PropaginHMDB
Propyl aseptoformHMDB
Propyl butexHMDB
Propyl chemoseptHMDB
Propyl chemseptHMDB
Propyl paraseptHMDB
Propyl-4-hydroxybenzoateHMDB
Propyl-parabenHMDB
Propylparaben, usanHMDB
PropylparaseptHMDB
Protaben PHMDB
Solbrol PHMDB
Tegosept PHMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Namepropyl 4-hydroxybenzoate
Traditional Namepropylparaben
CAS Registry Number94-13-3
SMILES
CCCOC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
InChI KeyQELSKZZBTMNZEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point96 - 97 °CNot Available
Boiling Point294.00 to 295.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.5 mg/mL at 25 °CNot Available
LogP3.04Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.96 g/LALOGPS
logP3.28ALOGPS
logP2.55ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.34 m³·mol⁻¹ChemAxon
Polarizability19.35 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
DarkChem[M+H]+141.57631661259
DarkChem[M-H]-138.82231661259
DeepCCS[M+H]+143.46230932474
DeepCCS[M-H]-139.63430932474
DeepCCS[M-2H]-177.02630932474
DeepCCS[M+Na]+152.56530932474
AllCCS[M+H]+139.832859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+143.632859911
AllCCS[M+Na]+144.832859911
AllCCS[M-H]-141.532859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PropylparabenCCCOC(=O)C1=CC=C(O)C=C12286.8Standard polar33892256
PropylparabenCCCOC(=O)C1=CC=C(O)C=C11593.9Standard non polar33892256
PropylparabenCCCOC(=O)C1=CC=C(O)C=C11635.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Propylparaben,1TMS,isomer #1CCCOC(=O)C1=CC=C(O[Si](C)(C)C)C=C11680.8Semi standard non polar33892256
Propylparaben,1TBDMS,isomer #1CCCOC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11900.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propylparaben EI-B (Non-derivatized)splash10-00dr-2900000000-5ad831b2650fc930116c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propylparaben EI-B (Non-derivatized)splash10-00dr-2900000000-5ad831b2650fc930116c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propylparaben GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-ea56320d2db779d7b4ba2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propylparaben GC-MS (1 TMS) - 70eV, Positivesplash10-0006-3910000000-6627fe49566ac19f26462017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propylparaben GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00dr-4900000000-1b9740067a9969c2e70d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben LC-ESI-QFT , negative-QTOFsplash10-004i-0900000000-a528bf6bd610eaa4d56d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 35V, Negative-QTOFsplash10-004i-0900000000-a528bf6bd610eaa4d56d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 20V, Positive-QTOFsplash10-0079-0900000000-f8b4d22e11212406a6692021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 10V, Positive-QTOFsplash10-000i-0900000000-c2e531f56db73c6d33e82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 30V, Positive-QTOFsplash10-00di-0900000000-3687d6281f4f012f14a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 40V, Positive-QTOFsplash10-00di-0900000000-cc364f1a508151d37b722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 10V, Negative-QTOFsplash10-004i-0900000000-04f2ce573f4ba08b5bc82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 40V, Negative-QTOFsplash10-0006-9000000000-32ccfdbd83a4d2db7d8b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 40V, Positive-QTOFsplash10-004i-9000000000-57094c48887cb16375a42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 10V, Positive-QTOFsplash10-000i-2900000000-f3c11565fcd12f9e860b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 30V, Positive-QTOFsplash10-004r-0900000000-f3bacac2e75bf5f75e202021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 45V, Positive-QTOFsplash10-000l-4900000000-a177f5dd4882f3644ebc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 20V, Positive-QTOFsplash10-002b-9400000000-9bab2a6dfc09b743ab7e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 20V, Negative-QTOFsplash10-000i-0900000000-33c4bb8f3aa111e3c3aa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 10V, Negative-QTOFsplash10-004i-2900000000-cae53eb5d810f1eb49c72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 20V, Negative-QTOFsplash10-0006-9200000000-0217e404cbb1450be5b22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 30V, Negative-QTOFsplash10-0079-0900000000-75d92497c0382dfbecd52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 90V, Negative-QTOFsplash10-052f-9200000000-9b90e1d540d5b83dcbc22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propylparaben 90V, Positive-QTOFsplash10-052f-9200000000-fd8218d9ad65ba82afca2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben 10V, Positive-QTOFsplash10-001i-2900000000-4ca188f06fa4b53e32482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben 20V, Positive-QTOFsplash10-006x-9600000000-5d01c0904ab22d191c712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben 40V, Positive-QTOFsplash10-0006-9300000000-13a8f8a6fa20b2a61dd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben 10V, Negative-QTOFsplash10-004i-1900000000-c039bed96e2f85d3b72c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben 20V, Negative-QTOFsplash10-000l-3900000000-476bdcb3573067826dc12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylparaben 40V, Negative-QTOFsplash10-0006-9400000000-7a7313c9b1e989f7c4dc2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Sweat
  • 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
UrineDetected and Quantified0.00504 (0.00423-0.00600) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00268 (0.00210-0.00343) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SweatDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specifiedscreen-positive CF details
Associated Disorders and Diseases
Disease References
Cystic fibrosis
  1. Adriana Nori de Macedo. Robust capillary electrophoresis methods for biomarker discovery and routine measurements in clinical and epidemiological applications. March 2017 [Link]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010511
KNApSAcK IDNot Available
Chemspider ID6907
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropylparaben
METLIN IDNot Available
PubChem Compound7175
PDB IDNot Available
ChEBI ID32063
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Jadach M, Blazewicz A, Fijalek Z: Determination of local anesthetics in illegal products using HPLC method with amperometric detection. Acta Pol Pharm. 2012 May-Jun;69(3):397-403. [PubMed:22594253 ]
  2. Chen ZF, Ying GG, Lai HJ, Chen F, Su HC, Liu YS, Peng FQ, Zhao JL: Determination of biocides in different environmental matrices by use of ultra-high-performance liquid chromatography-tandem mass spectrometry. Anal Bioanal Chem. 2012 Dec;404(10):3175-88. doi: 10.1007/s00216-012-6444-2. Epub 2012 Oct 10. [PubMed:23052884 ]
  3. Albero B, Perez RA, Sanchez-Brunete C, Tadeo JL: Occurrence and analysis of parabens in municipal sewage sludge from wastewater treatment plants in Madrid (Spain). J Hazard Mater. 2012 Nov 15;239-240:48-55. doi: 10.1016/j.jhazmat.2012.05.017. Epub 2012 May 11. [PubMed:22640822 ]
  4. Harvey PW, Everett DJ: Parabens detection in different zones of the human breast: consideration of source and implications of findings. J Appl Toxicol. 2012 May;32(5):305-9. doi: 10.1002/jat.2743. Epub 2012 Mar 7. [PubMed:22408000 ]
  5. Perez-Lozano P, Garcia-Montoya E, Orriols A, Minarro M, Tico JR, Sune-Negre JM: A new validated method for the simultaneous determination of benzocaine, propylparaben and benzyl alcohol in a bioadhesive gel by HPLC. J Pharm Biomed Anal. 2005 Oct 4;39(5):920-7. Epub 2005 Jul 20. [PubMed:16039086 ]
  6. Yu K, Li B, Zhang T: Direct rapid analysis of multiple PPCPs in municipal wastewater using ultrahigh performance liquid chromatography-tandem mass spectrometry without SPE pre-concentration. Anal Chim Acta. 2012 Aug 13;738:59-68. doi: 10.1016/j.aca.2012.05.057. Epub 2012 Jun 9. [PubMed:22790701 ]
  7. Hu P, Chen X, Whitener RJ, Boder ET, Jones JO, Porollo A, Chen J, Zhao L: Effects of parabens on adipocyte differentiation. Toxicol Sci. 2013 Jan;131(1):56-70. doi: 10.1093/toxsci/kfs262. Epub 2012 Sep 5. [PubMed:22956630 ]
  8. Gurtler JB, Jin TZ: Propylparaben sensitizes heat-resistant Salmonella Enteritidis and Salmonella Oranienburg to thermal inactivation in liquid egg albumen. J Food Prot. 2012 Mar;75(3):443-8. doi: 10.4315/0362-028X.JFP-11-158. [PubMed:22410216 ]
  9. Dvores MP, Marom G, Magdassi S: Formation of organic nanoparticles by electrospinning of volatile microemulsions. Langmuir. 2012 May 1;28(17):6978-84. doi: 10.1021/la204741f. Epub 2012 Apr 19. [PubMed:22452574 ]
  10. Talevi A, Bellera CL, Castro EA, Bruno-Blanch LE: A successful virtual screening application: prediction of anticonvulsant activity in MES test of widely used pharmaceutical and food preservatives methylparaben and propylparaben. J Comput Aided Mol Des. 2007 Sep;21(9):527-38. Epub 2007 Oct 25. [PubMed:17960329 ]
  11. Lee T, Lok C, Vazquez M, Moist L, Maya I, Mokrzycki M: Minimizing hemodialysis catheter dysfunction: an ounce of prevention. Int J Nephrol. 2012;2012:170857. doi: 10.1155/2012/170857. Epub 2012 Feb 19. [PubMed:22518310 ]
  12. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .