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Record Information
Creation Date2009-03-06 18:58:25 UTC
Update Date2014-12-24 20:21:26 UTC
Accession NumberT3D0271
Common NameStyrene
ClassSmall Molecule
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 (1, 2). Styrene belongs to the family of Styrenes. These are organic compounds containing an ethenylbenzene moiety.
Compound Type
  • Aromatic Hydrocarbon
  • Cigarette Toxin
  • Food Toxin
  • Household Toxin
  • Industrial Precursor/Intermediate
  • Industrial/Workplace Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Pollutant
Chemical Structure
Vinyl benzene
Chemical FormulaC8H8
Average Molecular Mass104.149 g/mol
Monoisotopic Mass104.063 g/mol
CAS Registry Number100-42-5
IUPAC Nameethenylbenzene
Traditional Namestyrene
InChI IdentifierInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Chemical Taxonomy
Description 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
  • Styrene
  • Aromatic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Physical Properties
AppearanceColorless liquid.
Experimental Properties
Melting Point-33°C
Boiling PointNot Available
Solubility0.31 mg/mL at 25°C
Predicted Properties
Water Solubility0.1 g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.74 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-582bcbfa5c258cd958c7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-0900000000-582bcbfa5c258cd958c7JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9700000000-fcc077c4a70991516aa2JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-9000000000-65bc7025d0f253326456JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-004i-9100000000-5280fafb1a35e353dc3dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 30V, positivesplash10-004i-9200000000-872c7b6ee7f7a539f7acJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-004i-9200000000-f1c3135a0df129e8ec5fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 75V, positivesplash10-0fb9-9100000000-c41887824ab40bd09676JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 100V, positivesplash10-0ufr-9000000000-a08dcd64cf252eac173dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 125V, positivesplash10-0ufr-9000000000-6d6f3165b72ff298647cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 150V, positivesplash10-0ufr-9000000000-af157200fe186aee0519JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-257f37595a29cd4d0516JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-29144f6013919212fc12JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9300000000-55e21db93c2a93dcb229JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-93a8c8c37d30fea4dc59JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-1346486826c15e466ac6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-6900000000-9cf38d14243780fea0daJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-d9a37da852aa04958c50JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9600000000-b66c0ed4c5a2ec64853dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-b463cbf4ba16bde190ecJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-138b8c24fd394024a31aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-138b8c24fd394024a31aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-73515b4a2a95628c8b69JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0udi-9800000000-1fdcf83a0134198725e5JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Toxicity Profile
Route of ExposureOral (9) ; Inhalation (9) ; Dermal (9)
Mechanism of ToxicityStyrene 7,8-oxide, a metabolite of styrene, can form DNA adducts by binding to deoxyguanosine. It is also mutagenic and causes increased frequency of sister chromatid exchange, chromosomal aberrations, micronucleated cells, and DNA strand breaks. (8)
MetabolismStyrene may be absorbed following ingestion, inhalation, or dermal exposure. It distributes throughout the body in the blood, concentrating in the adipose tissue, kidney, and liver. The primary metabolic pathway is oxidation of the side chain by cytochrome P450 to form styrene 7,8-oxide. Styrene oxide is predominantly metabolized by epoxide hydrolase to form styrene glycol; the styrene glycol is subsequently converted to mandelic acid, phenylglyoxylic acid, and hippuric acid. Styrene 7,8-oxide can also be conjugated with glutathione to ultimately form phenylhydroxylethylmercapturic acids. A minor pathway of styrene metabolism involves the formation of phenylacetaldehyde from styrene 7,8-oxide or cytochrome P450 conversion of styrene to pheylethanol and subsequent metabolism to phenylacetic acid. An alternative minor pathway involves ring oxidation resulting in the production of styrene 3,4-oxide, which is further metabolized to 4-vinylphenol. The metabolites of styrene are excreted mainly in the urine. (4)
Toxicity ValuesLD50: 316 mg/kg (Oral, Mouse) (3) LD50: 898 mg/kg (Intraperitoneal, Rat) (3) LC50: 24 g/m3 over 4 hours (Inhalation, Rat) (3)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)2B, possibly carcinogenic to humans. (7)
Uses/SourcesStyrene is used to make plastics and rubber. It is a precursor to polystyrene and may be found in insulation, fiberglass, plastic pipes, automobile parts, shoes, drinking cups and other food containers, and carpet backing. Low levels of styrene also occur naturally in a variety of foods such as fruits, vegetables, nuts, beverages, and meats. Small amounts of styrene can be transferred to food from styrene-based packaging material. (8)
Minimum Risk LevelAcute Inhalation: 2 ppm (6) Chronic Inhalation: 0.2 ppm (6) Acute Oral: 0.1 mg/kg/day (6)
Health EffectsStyrene causes nervous system depression and may be carcinogenic. Animals studies have also shown that hearing loss and liver damage may occur. (8, 9)
SymptomsBreathing high levels of styrene may cause nervous system effects such as changes in color vision, tiredness, feeling drunk, slowed reaction time, concentration problems, or balance problems. Chest burning, wheezing, and dyspnea may also occur. Styrene is irritating to the skin, eyes, and respiratory tract. (8, 9)
TreatmentTreatment is mainly symptomatic and supportive. Respiratory assistance may be needed. (9)
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
PubChem Compound ID7501
ChEMBL IDNot Available
ChemSpider ID7220
UniProt IDNot Available
ChEBI ID27452
BioCyc IDCPD-1075
CTD IDNot Available
Stitch IDStyrene
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkStyrene
Synthesis ReferenceNot 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. Lewis RJ (1996). Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold.
  4. USEPA (1980). Ambient Water Quality Criteria Doc: Dinitrotoluene. EPA 440/5-80-045.
  5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
  6. ATSDR - Agency for Toxic Substances and Disease Registry (2001). Minimal Risk Levels (MRLs) for Hazardous Substances. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  7. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
  8. ATSDR - Agency for Toxic Substances and Disease Registry (2007). Toxicological Profile for styrene. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  9. International Programme on Chemical Safety (IPCS) INCHEM (1996). Poison Information Monograph for Styrene. [Link]
Gene Regulation
Up-Regulated Genes
GeneGene SymbolGene IDInteractionChromosomeDetails
Down-Regulated Genes
GeneGene SymbolGene IDInteractionChromosomeDetails


1. DNA
General Function:
Used for biological information storage.
Specific Function:
DNA contains the instructions needed for an organism to develop, survive and reproduce.
Molecular Weight:
2.15 x 1012 Da
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2007). Toxicological Profile for styrene. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]