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Showing metabocard for 2-Ethylphenol (HMDB0302562)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:44:18 UTC
Update Date2021-09-23 18:44:18 UTC
HMDB IDHMDB0302562
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Ethylphenol
Description2-ethylphenol, also known as phlorol or 1-ethyl-2-hydroxybenzene, is a member of the class of compounds known as 1-hydroxy-4-unsubstituted benzenoids. 1-hydroxy-4-unsubstituted benzenoids are phenols that are unsubstituted at the 4-position. 2-ethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-ethylphenol can be found in arabica coffee, which makes 2-ethylphenol a potential biomarker for the consumption of this food product. Ethylphenol may refer to: 2-Ethylphenol 3-Ethylphenol 4-Ethylphenol .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302562 (2-Ethylphenol)


  Mrv0541 02241220452D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0302562 (2-Ethylphenol)

HMDB0302562
     RDKit          3D
2-Ethylphenol
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3208    0.0039    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.1733   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.1747   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.3491   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -1.3858   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.1873    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.0005    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    0.9922   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    2.1849   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.8980    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.8255    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.1901    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -1.1233   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.6460   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.2878   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -2.3122   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -0.1460    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    1.9618    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    2.2327   -0.1759 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
  7  8  2  0
  8  9  1  0
  8  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
  6 17  1  0
  7 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0302562 (2-Ethylphenol)


  Mrv0541 02241220452D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302562

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC=C1O

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

> <INCHI_KEY>
IXQGCWUGDFDQMF-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.70324918593127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylphenol

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.627670548666667

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.311576572389392

> <JCHEM_PKA_STRONGEST_BASIC>
-5.471193249914962

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6811

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302562 (2-Ethylphenol)

HMDB0302562
     RDKit          3D
2-Ethylphenol
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3208    0.0039    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.1733   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.1747   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.3491   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -1.3858   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.1873    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    1.0005    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    0.9922   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    2.1849   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.8980    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.8255    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.1901    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -1.1233   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.6460   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.2878   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -2.3122   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -0.1460    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    1.9618    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    2.2327   -0.1759 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
  7  8  2  0
  8  9  1  0
  8  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
  6 17  1  0
  7 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0302562 (2-Ethylphenol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    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 HMDB0302562 (2-Ethylphenol)

COMPND    HMDB0302562
HETATM    1  C1  UNL     1       2.321   0.004   0.786  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.584  -0.173  -0.519  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.111  -0.175  -0.326  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.634  -1.349  -0.366  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.997  -1.386  -0.191  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.668  -0.187   0.038  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.957   1.001   0.084  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.572   0.992  -0.100  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.129   2.185  -0.052  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.912  -0.898   1.078  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.055   0.826   0.659  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.625   0.190   1.629  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.930  -1.123  -0.987  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.845   0.646  -1.225  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.124  -2.288  -0.544  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.540  -2.312  -0.229  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.742  -0.146   0.185  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.407   1.962   0.256  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.130   2.233  -0.176  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   19
END
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SMILES for HMDB0302562 (2-Ethylphenol)

CCC1=CC=CC=C1O
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INCHI for HMDB0302562 (2-Ethylphenol)

InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
O-EthylphenolKegg
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name2-ethylphenol
Traditional Name2-ethylphenol
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
InChI KeyIXQGCWUGDFDQMF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.45ALOGPS
logP2.63ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)10.31ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.68 m³·mol⁻¹ChemAxon
Polarizability13.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+123.87632859911
AllCCS[M+H-H2O]+118.97932859911
AllCCS[M+Na]+129.76932859911
AllCCS[M+NH4]+128.44932859911
AllCCS[M-H]-124.03132859911
AllCCS[M+Na-2H]-126.08432859911
AllCCS[M+HCOO]-128.38732859911
DeepCCS[M+H]+128.03330932474
DeepCCS[M-H]-125.98930932474
DeepCCS[M-2H]-161.92430932474
DeepCCS[M+Na]+136.61430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 10V, Positive-QTOFsplash10-00di-0900000000-e2ce8c40edafd1eb1a4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 20V, Positive-QTOFsplash10-00di-4900000000-a2e7fbd9c20b7b3f3cd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 40V, Positive-QTOFsplash10-0zi3-9200000000-158173b5f7486d3438742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 10V, Negative-QTOFsplash10-00di-0900000000-00d54872bbbc5da3c3e32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 20V, Negative-QTOFsplash10-00di-0900000000-734546e3e1c245c018732016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 40V, Negative-QTOFsplash10-006x-9500000000-fbf4507814804a2299a72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 10V, Positive-QTOFsplash10-05fs-4900000000-2d982aa11e3d0ff023ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 20V, Positive-QTOFsplash10-0693-9200000000-978e22ab0c7da0a1503e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 40V, Positive-QTOFsplash10-0kxr-9000000000-09945fb9d6f33ac8da002021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 10V, Negative-QTOFsplash10-00di-0900000000-99acd0a74fdc923b28382021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 20V, Negative-QTOFsplash10-00di-2900000000-62fea76a8a2d59ffb1cf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylphenol 40V, Negative-QTOFsplash10-0006-9000000000-1a4b32896fb0d03540fb2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005154
KNApSAcK IDNot Available
Chemspider ID13865680
KEGG Compound IDC14385
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1175631
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available