Showing metabocard for 4-Ethylphenol (MMDBc0048011)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-19 21:49:39 UTC
Update Date2024-09-28 04:08:19 UTC
Metabolite IDMMDBc0048011
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92361f0458>


  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 #<Metabolite:0x00007f92361f0458>

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 #<Metabolite:0x00007f92361f0458>


  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>
MMDBc0048011

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f92361f0458>

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 #<Metabolite:0x00007f92361f0458>

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 #<Metabolite:0x00007f92361f0458>

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 #<Metabolite:0x00007f92361f0458>

CCC1=CC=C(O)C=C1
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INCHI for #<Metabolite:0x00007f92361f0458>

InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
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Synonyms
ValueSource
1-Ethyl-4-hydroxybenzeneChEBI
1-Hydroxy-4-ethylbenzeneChEBI
p-EthylphenolChEBI
Para-ethylphenolChEBI
ParaethylphenolChEBI
4-HydroxyphenylethaneHMDB
4-Ethylphenol, sodium saltMeSH, HMDB
Molecular FormulaC8H10O
Average Mass122.1644
Monoisotopic Mass122.073164942
IUPAC Name4-ethylphenol
Traditional Nameethylphenol
CAS Registry NumberNot Available
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