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Showing metabocard for Ethylbenzene (HMDB0059905)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-07 21:35:59 UTC
Update Date2022-03-07 03:17:38 UTC
HMDB IDHMDB0059905
Secondary Accession Numbers
  • HMDB59905
Metabolite Identification
Common NameEthylbenzene
DescriptionEthylbenzene, also known as ethylbenzol or phenylethane, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Chronic exposure to etylbenzene can lead to an increase in the mean number of lymphocytes and a decrease in hemoglobin levels. Ethylbenzene is possibly neutral. Outside of the human body, Ethylbenzene is found, on average, in the highest concentration within black walnuts and safflowers. Ethylbenzene has also been detected, but not quantified in, several different foods, such as garden tomato (var.), cauliflowers, cucumbers, cherry tomato, and garden tomato. This could make ethylbenzene a potential biomarker for the consumption of these foods. This aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, which in turn is used for making polystyrene, a commonly used plastic material. Ethylbenzene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Treat dermal irritation or burns with standard topical therapy.
Structure
Data?1601264182
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059905 (Ethylbenzene)

  Mrv1652308271918092D          

  8  8  0  0  0  0            999 V2000
    0.5804    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0059905 (Ethylbenzene)

HMDB0059905
     RDKit          3D
Ethylbenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.4304    0.5406   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.3664    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.2624    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.7032    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.8500    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.0432   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.9082   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.0717   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    1.5513   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.6379    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.1286   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -1.4217    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.0997    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.3419    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.6135    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.1153   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.5710   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -1.8245   -1.1728 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  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0059905 (Ethylbenzene)

  Mrv1652308271918092D          

  8  8  0  0  0  0            999 V2000
    0.5804    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059905

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
YNQLUTRBYVCPMQ-UHFFFAOYSA-N

> <FORMULA>
C8H10

> <MOLECULAR_WEIGHT>
106.165

> <EXACT_MASS>
106.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.893916150339038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethylbenzene

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.931235870333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.7002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059905 (Ethylbenzene)

HMDB0059905
     RDKit          3D
Ethylbenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.4304    0.5406   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.3664    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -0.2624    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.7032    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.8500    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.0432   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -0.9082   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.0717   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    1.5513   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.6379    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.1286   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -1.4217    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.0997    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.3419    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.6135    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.1153   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.5710   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -1.8245   -1.1728 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  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0059905 (Ethylbenzene)

HEADER    PROTEIN                                 27-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-19         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.751   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.085   2.832   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0059905 (Ethylbenzene)

COMPND    HMDB0059905
HETATM    1  C1  UNL     1      -2.430   0.541  -0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.600  -0.366   0.608  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.165  -0.262   0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.593   0.703   0.911  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.951   0.850   0.627  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.579   0.043  -0.303  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.804  -0.908  -0.933  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.453  -1.072  -0.667  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.929   1.551  -0.345  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.451   0.638   0.071  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.445   0.129  -1.333  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.913  -1.422   0.364  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.817  -0.100   1.657  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.112   1.342   1.642  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.528   1.614   1.148  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.622   0.115  -0.557  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.249  -1.571  -1.676  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.140  -1.824  -1.173  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8   18
END
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SMILES for HMDB0059905 (Ethylbenzene)

CCC1=CC=CC=C1
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INCHI for HMDB0059905 (Ethylbenzene)

InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-MethyltolueneChEBI
AethylbenzolChEBI
EthylbenzolChEBI
EthylenzeneChEBI
PhenylethaneChEBI
a-MethyltolueneGenerator
Α-methyltolueneGenerator
1-EthylbenzeneHMDB
EBHMDB
EthylbenzeneHMDB
Chemical FormulaC8H10
Average Molecular Weight106.165
Monoisotopic Molecular Weight106.07825032
IUPAC Nameethylbenzene
Traditional Nameethylbenzene
CAS Registry Number100-41-4
SMILES
CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyYNQLUTRBYVCPMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Environmental roleIndustrial application
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
Associated Disorders and Diseases
Disease References
Asthma
  1. Gahleitner F, Guallar-Hoyas C, Beardsmore CS, Pandya HC, Thomas CP: Metabolomics pilot study to identify volatile organic compound markers of childhood asthma in exhaled breath. Bioanalysis. 2013 Sep;5(18):2239-47. doi: 10.4155/bio.13.184. [PubMed:24053239 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004763
KNApSAcK IDNot Available
Chemspider ID7219
KEGG Compound IDC07111
BioCyc IDETHYLBENZENE
BiGG IDNot Available
Wikipedia LinkEthylbenzene
METLIN IDNot Available
PubChem Compound7500
PDB IDNot Available
ChEBI ID16101
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029806
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available