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Showing metabocard for Phenetole (HMDB0252021)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:41:48 UTC
Update Date2021-09-26 23:04:22 UTC
HMDB IDHMDB0252021
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenetole
Descriptionphenetole, also known as phenoxyethane, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on phenetole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenetole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenetole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252021 (Phenetole)


  Mrv0541 05031419382D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    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
    0.7145   -0.4125    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    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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252021 (Phenetole)

HMDB0252021
     RDKit          3D
Phenetole
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3152    0.0805    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    0.3384   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.2865    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2076    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.8108    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.7534    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.0694   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    0.5439   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.4621   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    0.4764    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    0.5125   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.0361    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.0781   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.4416   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -1.3554    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -1.2475    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687   -0.0388   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.0770   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    0.9511   -1.7136 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0252021 (Phenetole)


  Mrv0541 05031419382D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    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
    0.7145   -0.4125    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    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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252021

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC=CC=C1

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

> <INCHI_KEY>
DLRJIFUOBPOJNS-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.936585805065071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxybenzene

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.172382505

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838644236537352

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
37.269800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl ethyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252021 (Phenetole)

HMDB0252021
     RDKit          3D
Phenetole
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3152    0.0805    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    0.3384   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -0.2865    0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2076    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.8108    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.7534    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.0694   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    0.5439   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    0.4621   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    0.4764    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    0.5125   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.0361    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.0781   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.4416   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -1.3554    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -1.2475    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687   -0.0388   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.0770   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    0.9511   -1.7136 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0252021 (Phenetole)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    2    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0252021 (Phenetole)

COMPND    HMDB0252021
HETATM    1  C1  UNL     1       3.315   0.080   0.175  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.954   0.338  -0.443  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.997  -0.287   0.384  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.330  -0.208   0.052  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.267  -0.811   0.848  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.626  -0.753   0.545  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.006  -0.069  -0.586  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.106   0.544  -1.404  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.756   0.462  -1.064  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.393   0.476   1.188  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.131   0.513  -0.429  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.404  -1.036   0.252  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.871  -0.078  -1.455  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.819   1.442  -0.499  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.957  -1.355   1.750  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.334  -1.248   1.206  1.00  0.00           H  
HETATM   17  H8  UNL     1      -4.069  -0.039  -0.801  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.414   1.077  -2.288  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.022   0.951  -1.714  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0252021 (Phenetole)

CCOC1=CC=CC=C1
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INCHI for HMDB0252021 (Phenetole)

InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl phenyl etherChEBI
PhenetolChEBI
PhenoxyethaneChEBI
EthoxybenzeneMeSH
PhenetoleMeSH
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Nameethoxybenzene
Traditional Namephenyl ethyl alcohol
CAS Registry NumberNot Available
SMILES
CCOC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyDLRJIFUOBPOJNS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP2.56ALOGPS
logP2.17ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.27 m³·mol⁻¹ChemAxon
Polarizability13.94 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
DeepCCS[M+H]+125.46530932474
DeepCCS[M-H]-122.47930932474
DeepCCS[M-2H]-159.29530932474
DeepCCS[M+Na]+134.15630932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-124.032859911
AllCCS[M+Na-2H]-126.232859911
AllCCS[M+HCOO]-128.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhenetoleCCOC1=CC=CC=C11374.8Standard polar33892256
PhenetoleCCOC1=CC=CC=C1973.3Standard non polar33892256
PhenetoleCCOC1=CC=CC=C1993.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenetole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-865b9fcefa8d2be74caa2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenetole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 10V, Positive-QTOFsplash10-00di-1900000000-7ef59b22fbf6248fe7332019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 20V, Positive-QTOFsplash10-00di-3900000000-dde7f2315baf8c6b6d022019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 40V, Positive-QTOFsplash10-0gdj-9000000000-799973712872c6a43a452019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 10V, Negative-QTOFsplash10-00di-1900000000-a5a60feacf5db2f1c5372019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 20V, Negative-QTOFsplash10-00dl-9800000000-013e61ac03d07b744e782019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 40V, Negative-QTOFsplash10-0006-9000000000-50f6733a708b8ad39e792019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 10V, Positive-QTOFsplash10-00di-3900000000-226c4719219dd15a56182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 20V, Positive-QTOFsplash10-00kb-9000000000-db586eef04611a9a5a0c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 40V, Positive-QTOFsplash10-004i-9000000000-95a0cdf8f3cc866ecae82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 10V, Negative-QTOFsplash10-0006-9200000000-fd326d3dd65125c6e1652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 20V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenetole 40V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7391
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl phenyl ether
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID67129
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]