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Record Information
Version3.6
Creation Date2012-09-11 19:02:38 UTC
Update Date2016-02-11 02:25:13 UTC
HMDB IDHMDB34240
Secondary Accession NumbersNone
Metabolite Identification
Common NameStyrene
DescriptionStyrene is found in alcoholic beverages. Styrene is present in cranberry, bilberry, currants, grapes, vinegar, parsley, milk and dairy products, whisky, cocoa, coffee, tea, roasted filberts and peanuts. Styrene is a flavouring ingredient. Polymers are used in ion-exchange resins in food processing. Indirect food additive arising from adhesives, oatings and packaging materials. Styrene, also known as vinyl benzene, is a colorless oily liquid that evaporates easily and has a sweet smell, although high concentrations confer a less pleasant odor. Styrene is the precursor to polystyrene and several copolymers. Low levels of styrene occur naturally in plants as well as a variety of foods such as fruits, vegetables, nuts, beverages, and meats. (Wikipedia) Styrene has been shown to exhibit signalling and catabolic functions (PMID 18554678 , 14597173 ). Styrene belongs to the family of Styrenes. These are organic compounds containing an ethenylbenzene moiety.
Structure
Thumb
Synonyms
ValueSource
EthenylbenzeneChEBI
PhenyletheneChEBI
PhenylethyleneChEBI
StyrenChEBI
StyrolChEBI
VinylbenzeneChEBI
CinnameneHMDB
CinnamenolHMDB
CinnaminolHMDB
CinnamolHMDB
Ethenyl-benzeneHMDB
Ethenylbenzene, 9ciHMDB
PhenethyleneHMDB
Phenyl-ethyleneHMDB
StyroleneHMDB
Vinyl benzeneHMDB
Vinyl-benzeneHMDB
VinylbenzolHMDB
Chemical FormulaC8H8
Average Molecular Weight104.1491
Monoisotopic Molecular Weight104.062600256
IUPAC Nameethenylbenzene
Traditional Namestyrene
CAS Registry Number100-42-5
SMILES
C=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
InChI KeyInChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Cyclic olefin
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Food
Biofunction
  • Nutrient
  • catabolic
  • signalling
Application
  • Flavoring Agent
Cellular locations
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-33 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.31 mg/mL at 25 °CNot Available
LogP2.95Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.1 mg/mLALOGPS
logP2.92ALOGPS
logP2.71ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.74 m3·mol-1ChemAxon
Polarizability12.18 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-0udi-9800000000-1fdcf83a0134198725e5View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Membrane
Biofluid Locations
  • Blood
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000490 (0.000422-0.00528) uMAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
details
BloodDetected and Quantified0.000374 (0.000298-0.00470) uMChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
details
FecesDetected and Quantified0 - 3.20 ppmChildren (1-13 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0 - 98.48 ppmChildren (1-13 years old)Not Specified
Treated celiac disease
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB012552
KNApSAcK IDC00037855
Chemspider ID7220
KEGG Compound IDC07083
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkStyrene
NuGOwiki LinkHMDB34240
Metagene LinkHMDB34240
METLIN IDNot Available
PubChem Compound7501
PDB IDNot Available
ChEBI ID27452
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Roder-Stolinski C, Fischader G, Oostingh GJ, Feltens R, Kohse F, von Bergen M, Morbt N, Eder K, Duschl A, Lehmann I: Styrene induces an inflammatory response in human lung epithelial cells via oxidative stress and NF-kappaB activation. Toxicol Appl Pharmacol. 2008 Sep 1;231(2):241-7. doi: 10.1016/j.taap.2008.04.010. Epub 2008 Apr 29. [18554678 ]
  2. Alonso S, Bartolome-Martin D, del Alamo M, Diaz E, Garcia JL, Perera J: Genetic characterization of the styrene lower catabolic pathway of Pseudomonas sp. strain Y2. Gene. 2003 Nov 13;319:71-83. [14597173 ]
  3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.