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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
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
Predicted Chromatographic Properties
Spectra
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