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Showing metabocard for 4-Ethylphenol (HMDB0029306)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:29:34 UTC
Update Date2023-02-21 17:18:41 UTC
HMDB IDHMDB0029306
Secondary Accession Numbers
  • HMDB29306
Metabolite Identification
Common Name4-Ethylphenol
Description4-Ethylphenol belongs to the class of organic compounds known as 1-hydroxy-4-alkyl benzenoids. These are phenols that are substituted by an alkyl group at the para-position. 4-Ethylphenol exists in all living species, ranging from bacteria to humans. 4-Ethylphenol is an alcohol tasting compound. 4-Ethylphenol has been detected, but not quantified, in several different foods, such as arabica coffee, beers, corns, milk (cow), and red raspberries. 4-Ethylphenol is a potentially toxic compound, capable of producing respiratory distress, cardiovascular collapse, shock, ventricular tachycardia, and coma in an adult. Liver, lung, central nervous system and renal injury may also occur. In case of exposure to eyes, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. Monitor for respiratory distress in case of inhalation exposure. Systemic manifestations of toxicity may include nausea, vomiting, diarrhea, dyspnea, tachypnea, pallor, and profuse sweating.
Structure
Data?1676999921
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029306 (4-Ethylphenol)

  Mrv1652304272018562D          

  9  9  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0029306 (4-Ethylphenol)

HMDB0029306
     RDKit          3D
4-Ethylphenol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.6791    0.0678   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    0.1180    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -0.0300    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    1.0951    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    1.0427   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -0.1818   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -0.2651   -0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -1.3469    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -1.2411    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.0760   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.3820   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.5228   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.6816    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    1.1139    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    2.0650    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    1.9769   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.5740   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.3113    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -2.1665    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0029306 (4-Ethylphenol)

  Mrv1652304272018562D          

  9  9  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029306

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

> <INCHI_KEY>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.85867636702929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethylphenol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.627670548666667

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.319334469148892

> <JCHEM_PKA_STRONGEST_BASIC>
-5.439522161866621

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6811

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029306 (4-Ethylphenol)

HMDB0029306
     RDKit          3D
4-Ethylphenol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.6791    0.0678   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    0.1180    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -0.0300    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    1.0951    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    1.0427   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -0.1818   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -0.2651   -0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -1.3469    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -1.2411    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.0760   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.3820   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.5228   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.6816    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    1.1139    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    2.0650    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    1.9769   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.5740   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.3113    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -2.1665    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0029306 (4-Ethylphenol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    2    3    4                                                  
CONECT    8    5    6    9                                                  
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0029306 (4-Ethylphenol)

COMPND    HMDB0029306
HETATM    1  C1  UNL     1      -2.679   0.068  -0.619  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.867   0.118   0.662  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.420  -0.030   0.405  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.337   1.095   0.177  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.692   1.043  -0.070  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.317  -0.182  -0.091  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.692  -0.265  -0.340  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.589  -1.347   0.135  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.236  -1.241   0.377  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.013   1.076  -0.947  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.096  -0.382  -1.443  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.603  -0.523  -0.407  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.192  -0.682   1.346  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.047   1.114   1.120  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.163   2.065   0.195  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.249   1.977  -0.246  1.00  0.00           H  
HETATM   17  H8  UNL     1       4.200   0.574  -0.499  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.080  -2.311   0.118  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.311  -2.167   0.551  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7    8
CONECT    7   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0029306 (4-Ethylphenol)

CCC1=CC=C(O)C=C1
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INCHI for HMDB0029306 (4-Ethylphenol)

InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Ethyl-4-hydroxybenzeneChEBI
1-Hydroxy-4-ethylbenzeneChEBI
p-EthylphenolChEBI
Para-ethylphenolChEBI
ParaethylphenolChEBI
4-HydroxyphenylethaneHMDB
4-Ethylphenol, sodium saltMeSH, HMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name4-ethylphenol
Traditional Nameethylphenol
CAS Registry Number123-07-9
SMILES
CCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChI KeyHXDOZKJGKXYMEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point44.00 to 46.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point218.00 to 219.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2346 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.580The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID707
FooDB IDFDB000358
KNApSAcK IDC00029528
Chemspider ID28982
KEGG Compound IDC13637
BioCyc IDCPD-10596
BiGG IDNot Available
Wikipedia Link4-Ethylphenol
METLIN IDNot Available
PubChem Compound31242
PDB IDETY
ChEBI ID49584
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
4-Ethylphenol → 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Enzyme Details
2. Sulfotransferase 1A3
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
4-Ethylphenol → 4-Ethylphenylsulfatedetails