Ethylbenzene (CED0003423)

Record Information

Version

1.0

Creation Date

2009-03-06 18:58:04 UTC

Update Date

2026-08-24 10:23:48 UTC

Accession Number

CHEM000090

Identification

Common Name

Ethylbenzene

Class

Small Molecule

Description

Ethylbenzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This exogenous liquid has the formula C8H10 and an average molecular weight of 106.17 g/mol. In industrial contexts, it is utilized as a solvent, fragrance, cleaning agent, solubility enhancer, adhesion/cohesion promoter, processing aid, and degradant/impurity. Regarding plastics, it is used in Low-Density Polyethylene and High-Density Polyethylene; it is present in Polyethylene Terephthalate, Acrylonitrile butadiene styrene, and High impact polystyrene, and is released in Polycarbonate, Polyvinyl Chloride, Polystyrene, and Polypropylene. The compound is found in or released from 36 recorded sources, including indoor air, drinking water, and household cleaning and consumer products such as soap detergents, bleaching agents, tobacco smoke filters, perfumes within detergents and soaps, and cigar cigarettes. Other sources include food, food processing and cookware—specifically the preparation of wine or sparkling wine, food contact materials, fermentation processes for beer, food preservation, and processing meats—as well as building and construction materials like sunshades awnings or outside screens and stairs and ramps. It is also found in electrical and electronic equipment, including antennas, amplifiers, coils, communication cables or conductors, and auxiliary devices. Recorded exposure routes include oral, touch, and inhalation (PMC12561042, PMC3020673). Health effects associated with ethylbenzene include dizziness (PMC2679013), asthma (PMC7722407), cancer (PMC8475335, PMC9961358), and lung cancer (PMC7464039). It targets 11 proteins, including Sodium/potassium-transporting ATPase subunit gamma (FXYD2) and subunits alpha-1, alpha-2, and alpha-3 (ATP1A1, ATP1A2, ATP1A3). By inhibiting astrocytic membrane ATPases, ethylbenzene may disturb the ability of cells to maintain homeostasis by disrupting the regulation of precursors, metabolic intermediates, nutrients, and ions within the central nervous system.

Contaminant Type

Aromatic Hydrocarbon
Cigarette Toxin
Food Toxin
Household Toxin
Human Neurotoxin
Industrial Precursor/Intermediate
Industrial/Workplace Toxin
Metabolite
Organic Compound
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
alpha-Methyltoluene	ChEBI
Aethylbenzol	ChEBI
Ethylbenzol	ChEBI
Ethylenzene	ChEBI
Phenylethane	ChEBI
a-Methyltoluene	Generator
Α-methyltoluene	Generator
1-Ethylbenzene	HMDB
EB	HMDB
Ethylbenzene	HMDB

Chemical Formula

C₈H₁₀

Average Molecular Mass

106.165 g/mol

Monoisotopic Mass

106.078 g/mol

CAS Registry Number

100-41-4

IUPAC Name

ethylbenzene

Traditional Name

ethylbenzene

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

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkylbenzene (CHEBI:16101 )
an aromatic compound (ETHYLBENZENE )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-94.9°C
Boiling Point	Not Available
Solubility	0.169 mg/mL at 25 °C [SANEMASA,I et al. (1982)]

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.27	ALOGPS
logP	2.93	ChemAxon
logS	-2.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.7 m³·mol⁻¹	ChemAxon
Polarizability	12.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0006-9000000000-e311097b1353d1f46e6e	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9200000000-c2b5306fbaeb48134d6b	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0a4i-1900000000-ff5c54f00a3ae0d72793	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9000000000-e311097b1353d1f46e6e	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9200000000-c2b5306fbaeb48134d6b	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0a4i-1900000000-ff5c54f00a3ae0d72793	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-052f-9300000000-c7e86064f086caf02674	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-3d28e81794c61465b233	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1900000000-ea2447a1e61e24730a44	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9100000000-1824048a45b025a1f4aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-8ca4acb96694435a7851	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-5b9ea9d3d5b6f3bbb587	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a70-9600000000-dc68589987b1b4f1e625	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-f8066873e5f243968d61	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-9300000000-2aecf2aac0a60843c353	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ou-9000000000-2708ae8f35c96209bba0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-861947f0491f909a2588	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-1204b096ce8c38491d80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-fc58e0949de9ca4842ff	Not Available	View Spectrum
MS	MS Spectrum	splash10-0006-9100000000-1cec483f116a110c0c16	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Changes in the integrity of the cell membrane after partitioning of ethylbenzene into the lipid bilayer may subsequently affect the function of membrane, particularly as a barrier and in energy transduction, and in the formation of a matrix for proteins and enzymes. Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (5, 1)

Carcinogenicity (IARC Classification)

2B, possibly carcinogenic to humans. (4)

Minimum Risk Level

Acute Inhalation: 10 ppm (3) Intermediate Inhalation: 0.7 ppm (3) Chronic Inhalation: 0.3 ppm (3) Intermediate Oral: 0.5 mg/kg/day (3)

Symptoms

Cough, sore throat, dizziness, drowsiness, and headache follow inhalation or ingestion exposure to ethylbenzene. Ingestion exposure can also lead to burning sensation in the throat and chest. Skin or eyes contact to ethylbenzene can lead to redness and pain of the exposed surface. (6)

Treatment

Following oral exposure, a gastric lavage is recommended. Protect airway by placement in Trendelenburg and left lateral decubitus position or by endotracheal intubation. Control any seizures first. Following inhalation, move patient to fresh air. Monitor for respiratory distress. If cough or difficulty breathing develops, evaluate for respiratory tract irritation, bronchitis, or pneumonitis. Administer oxygen and assist ventilation as required. Following eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. In case of dermal exposure, remove contaminated clothing and wash exposed area thoroughly with soap and water. Treat dermal irritation or burns with standard topical therapy. Patients developing dermal hypersensitivity reactions may require treatment with systemic or topical corticosteroids or antihistamines. Some chemicals can produce systemic poisoning by absorption through intact skin. Carefully observe patients with dermal exposure for the development of any systemic signs or symptoms and administer symptomatic treatment as necessary. (8)

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3.5	g/kg	Not Available	Rat	LD50	Oral	experimental	L324
77.4	g/kg	Not Available	Rabbit	LD50	Dermal	experimental	L324
17.2	g/m3	Not Available	Rat	LC50	Inhalation	experimental	L324

Health Effects

Health Effect	Relationship	Direction	Reference
lung cancer	associated_with	Not Available	PMC7464039
cancer	associated_with	Not Available	PMC8475335 , PMC9961358
dizziness	associated_with	Not Available	PMC2679013
asthma	associated_with	Not Available	PMC7722407

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available
233	Brushes	Personal care & cosmetics	Not Available
490		Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
532	Selectors	Electrical & Electronic Equipment	Not Available
534	Still Video Cameras	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	5.0602
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	63.6807
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	143.788
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	3.65891
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y8	Mus musculus	Predicted (SEA)	8.32987
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	268.736
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y9	Rattus norvegicus	Predicted (SEA)	6.77288
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	170.723
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	34.098
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	182.946
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	30.3612
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	205.444
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	180.532
Click to view 3D structure	Synaptic vesicular amine transporter	Q01827	Rattus norvegicus	Predicted (SEA)	9.809
Click to view 3D structure	Glucose-6-phosphatase catalytic subunit 1	P35575	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	136.548
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	155.076
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	633.303
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	379.982
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	182.556
Click to view 3D structure	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	14.2464
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	336.776
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	1454.53
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	986.972
Click to view 3D structure	Calcium-transporting ATPase type 2C member 1	P98194	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	O14983	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P16615	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit alpha-1	P05023	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit alpha-2	P50993	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit alpha-3	P13637	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit alpha-4	Q13733	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit beta-1	P05026	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit beta-2	P14415	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit beta-3	P54709	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit gamma	P54710	Humans	Known	Ethybenzene inhibits the activity of the astrocytic membrane ATPases, which helps regulate adequate intercellular levels of ions, nutrients, metabolic intermediates, and precursors in the central nervous system. Thus, this may disturb the ability of the cells to maintain homeostasis. (A186)

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0059905

FooDB ID

FDB004763

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

ETHYLBENZENE

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

References

Synthesis Reference

Guenther Heimlich, Gregor Tremmel, Manfred Lieb, “Continuous preparation of ethylbenzene in a heterogeneous-phase reaction.” U.S. Patent US4431854, issued July, 1950.

MSDS

Not Available

General References

Ethylbenzene (CED0003423)

Structure for CHEM000090: Ethylbenzene

No pathways found

Structure