Hmdb loader

Showing metabocard for Ethylparaben (HMDB0032573)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:34 UTC
Update Date2023-02-21 17:22:23 UTC
HMDB IDHMDB0032573
Secondary Accession Numbers
  • HMDB32573
Metabolite Identification
Common NameEthylparaben
DescriptionEthylparaben, also known as e-214 or aseptin a, 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. It is used as an antifungal preservative. Sodium ethyl para-hydroxybenzoate, the sodium salt of ethylparaben, has the same uses and is given the E number E215. Ethylparaben is a drug. Its formula is HO-C6H4-CO-O-CH2CH3. Ethylparaben is a mild and phenolic tasting compound. ethylparaben has been detected, but not quantified, in alcoholic beverages. This could make ethylparaben a potential biomarker for the consumption of these foods. Ethylparaben (ethyl para-hydroxybenzoate) is the ethyl ester of p-hydroxybenzoic acid. Ethylparaben is a potentially toxic compound. As a food additive, it has E number E214.
Structure
Data?1677000143
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032573 (Ethylparaben)


  Mrv1652305271900122D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032573 (Ethylparaben)

HMDB0032573
     RDKit          3D
Ethylparaben
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7593   -0.3059   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -1.2064    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.0005    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.1740    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.1566    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.2703    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.8301   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.7297   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    0.4374   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.5266   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.5150    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.4745    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.1272   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6605    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.8262   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.2157    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.2570    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.7454   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -1.5824   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.8176   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.4422    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    2.3519    1.0082 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0032573 (Ethylparaben)


  Mrv1652305271900122D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032573

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

> <INCHI_KEY>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230764877168575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0299654129999998

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500251683958489

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06439964678776

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylparaben

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032573 (Ethylparaben)

HMDB0032573
     RDKit          3D
Ethylparaben
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7593   -0.3059   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -1.2064    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.0005    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.1740    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.1566    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    0.2703    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.8301   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.7297   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    0.4374   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.5266   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.5150    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.4745    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.1272   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6605    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.8262   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.2157    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.2570    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.7454   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -1.5824   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.8176   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.4422    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    2.3519    1.0082 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0032573 (Ethylparaben)

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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -3.080   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
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0032573 (Ethylparaben)

COMPND    HMDB0032573
HETATM    1  C1  UNL     1       3.759  -0.306  -0.278  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.897  -1.206   0.553  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.529  -1.001   0.374  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.863   0.174   0.614  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.500   1.157   1.027  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.556   0.270   0.393  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.249  -0.830  -0.066  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.606  -0.730  -0.275  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.297   0.437  -0.041  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.667   0.527  -0.257  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.566   1.515   0.416  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.210   1.474   0.644  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.235  -0.127  -1.235  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.979   0.661   0.171  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.736  -0.826  -0.430  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.203  -1.216   1.636  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.113  -2.257   0.204  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.718  -1.745  -0.251  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.199  -1.582  -0.640  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.952   0.818  -1.187  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.128   2.442   0.600  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.665   2.352   1.008  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   12
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   11
CONECT   10   20
CONECT   11   12   12   21
CONECT   12   22
END
Download

SMILES for HMDB0032573 (Ethylparaben)

CCOC(=O)C1=CC=C(O)C=C1
Download

INCHI for HMDB0032573 (Ethylparaben)

InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxybenzoic acid ethyl esterChEBI
e-214ChEBI
e214ChEBI
Ethyl p-hydroxybenzoateChEBI
Ethyl parabenChEBI
Ethyl parahydroxybenzoateChEBI
p-Hydroxybenzoic acid ethyl esterChEBI
p-OxybenzoesaeureaethylesterChEBI
4-Hydroxybenzoate ethyl esterGenerator
Ethyl p-hydroxybenzoic acidGenerator
Ethyl parahydroxybenzoic acidGenerator
p-Hydroxybenzoate ethyl esterGenerator
4-(Ethoxycarbonyl)phenolHMDB
4-CarbethoxyphenolHMDB
Aseptin aHMDB
EaseptolHMDB
Ethyl 4-hydroxybenzoateHMDB
Ethyl butexHMDB
Ethyl chemoseptHMDB
Ethyl p-oxybenzoateHMDB
Ethyl para-hydroxybenzoateHMDB
Ethyl paraseptHMDB
Ethyl-4-hydroxybenzoateHMDB
Ethyl-p-hydroxybenzoateHMDB
Ethylparaben, inn, usanHMDB
KeloformHMDB
Mekkings eHMDB
MycoctenHMDB
Napagin aHMDB
Nipagin aHMDB
Nipazin aHMDB
p-CarbethoxyphenolHMDB
p-Hydroxybenzoic ethyl esterHMDB
Para-hydroxybenzoic acid ethyl esterHMDB
Sobrol aHMDB
Solbrol aHMDB
Tegosept eHMDB
EthylparabenKEGG
Ethyl hydroxybenzoic acidGenerator
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Nameethyl 4-hydroxybenzoate
Traditional Nameethylparaben
CAS Registry Number120-47-8
SMILES
CCOC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChI KeyNUVBSKCKDOMJSU-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 locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point116 °CNot Available
Boiling Point298.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.88 mg/mL at 25 °CNot Available
LogP2.47Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available125.408http://allccs.zhulab.cn/database/detail?ID=AllCCS00000731
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.49 g/LALOGPS
logP2.76ALOGPS
logP2.03ChemAxon
logS-1.8ALOGPS
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 Count3ChemAxon
Refractivity44.81 m³·mol⁻¹ChemAxon
Polarizability17.23 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]+138.03431661259
DarkChem[M-H]-134.89131661259
DeepCCS[M+H]+137.14230932474
DeepCCS[M-H]-133.31430932474
DeepCCS[M-2H]-170.95230932474
DeepCCS[M+Na]+146.4930932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-136.732859911
AllCCS[M+HCOO]-137.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.87 minutes32390414
Predicted by Siyang on May 30, 202212.5741 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.77 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1807.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid390.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid147.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid238.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid277.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid541.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid504.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)91.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1026.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid373.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1245.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid411.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate420.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA286.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water104.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthylparabenCCOC(=O)C1=CC=C(O)C=C12208.8Standard polar33892256
EthylparabenCCOC(=O)C1=CC=C(O)C=C11485.7Standard non polar33892256
EthylparabenCCOC(=O)C1=CC=C(O)C=C11531.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethylparaben,1TMS,isomer #1CCOC(=O)C1=CC=C(O[Si](C)(C)C)C=C11587.1Semi standard non polar33892256
Ethylparaben,1TBDMS,isomer #1CCOC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11807.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethylparaben EI-B (Non-derivatized)splash10-00di-2900000000-489a671c1deb7c34c07b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethylparaben EI-B (Non-derivatized)splash10-00y0-3900000000-c1ca8c4a3e26621c89592017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethylparaben EI-B (Non-derivatized)splash10-00di-6900000000-6a0e4e400b0c9ced0ae92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethylparaben EI-B (Non-derivatized)splash10-00di-2900000000-489a671c1deb7c34c07b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethylparaben EI-B (Non-derivatized)splash10-00y0-3900000000-c1ca8c4a3e26621c89592018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethylparaben EI-B (Non-derivatized)splash10-00di-6900000000-6a0e4e400b0c9ced0ae92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylparaben GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-7c9963244828bfd6dc092016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylparaben GC-MS (1 TMS) - 70eV, Positivesplash10-0006-2910000000-520330358fe2a32ba5952017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylparaben GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-4900000000-890e881678f1ceddd23e2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , negative-QTOFsplash10-014i-0900000000-026024910ee96b0887cf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , negative-QTOFsplash10-014i-0900000000-9a9b6e693b1424978dce2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , negative-QTOFsplash10-000i-0900000000-2e5dbef1d0fad386068f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , negative-QTOFsplash10-000i-0900000000-59447059cdee325cfc8a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-QFT , negative-QTOFsplash10-014r-0900000000-3eb9e5cfcd05f833bb112017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , negative-QTOFsplash10-014i-0900000000-026024910ee96b0887cf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , negative-QTOFsplash10-014i-0900000000-9a9b6e693b1424978dce2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , negative-QTOFsplash10-000i-0900000000-2e5dbef1d0fad386068f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , negative-QTOFsplash10-000i-0900000000-59447059cdee325cfc8a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , positive-QTOFsplash10-0072-7900000000-2570ac4f0cac9ddf3e642017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , positive-QTOFsplash10-00dj-9800000000-568849783aecc83f7c2e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-5e9f881d152f5b3fa0be2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-caa573c6bab6939082d22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , positive-QTOFsplash10-0072-7900000000-2570ac4f0cac9ddf3e642017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , positive-QTOFsplash10-00dj-9800000000-568849783aecc83f7c2e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-5e9f881d152f5b3fa0be2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-caa573c6bab6939082d22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben 10V, Negative-QTOFsplash10-014r-0900000000-f8e625a2de6fb1fb4c1c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethylparaben 55V, Positive-QTOFsplash10-0072-7900000000-2570ac4f0cac9ddf3e642021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben 10V, Positive-QTOFsplash10-014i-0900000000-5edabab1a6ee50991a472015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben 20V, Positive-QTOFsplash10-00xr-1900000000-608dc4a8887a0295554f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben 40V, Positive-QTOFsplash10-00dl-9400000000-ba68420db383fea306c52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben 10V, Negative-QTOFsplash10-014i-1900000000-3e62aae4552f1c87f2a92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben 20V, Negative-QTOFsplash10-014i-3900000000-8afb30175a5535ef38ed2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben 40V, Negative-QTOFsplash10-00kf-9400000000-48796a631e1530fccfe22015-04-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

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
  • Cytoplasm
  • Extracellular
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 IDDB13628
Phenol Explorer Compound IDNot Available
FooDB IDFDB020182
KNApSAcK IDC00033837
Chemspider ID13846749
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthylparaben
METLIN IDNot Available
PubChem Compound8434
PDB IDNot Available
ChEBI ID31575
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1244681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .