Ethylbenzene
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Ethylbenzene(F03345) |
| 2D Structure | |
| Description | Ethylbenzene is an organic compound with the formula C6H5CH2CH3. 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. Although often present in small amounts in crude oil, ethylbenzene is produced in bulk quantities by combining benzene and ethylene in an acid-catalyzed chemical reaction. It is one ingredient of cigarette. The acute toxicity of ethylbenzene is low, with an LD50 of about 4 grams per kilogram of body weight. The longer term toxicity and carcinogenicity is ambiguous. Eye and throat sensitivity can occur when high level exposure to ethylbenzene in the air occurs. At higher level exposure, ethylbenzene can cause dizziness. |
| FRCD ID | F03345 |
| CAS Number | 100-41-4 |
| PubChem CID | 7500 |
| Formula | C8H10 |
| IUPAC Name | ethylbenzene |
| InChI Key | YNQLUTRBYVCPMQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 |
| Canonical SMILES | CCC1=CC=CC=C1 |
| Isomeric SMILES | CCC1=CC=CC=C1 |
| Wikipedia | Ethylbenzene |
| Synonyms |
Aethylbenzol
ETHYLBENZENE
100-41-4
Phenylethane
Ethylbenzol
Benzene, ethyl-
Ethylenzene
Ethyl benzene
Ethylbenzeen
Etilbenzene
|
| Classifies |
Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound |
| Description | This compound 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 106.168 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 51.1 |
| Monoisotopic Mass | 106.078 |
| Exact Mass | 106.078 |
| XLogP | 3.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9680 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.8969 |
| P-glycoprotein Substrate | Non-substrate | 0.7441 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9539 |
| Non-inhibitor | 0.9726 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8782 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4751 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7947 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.8156 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5540 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8849 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9423 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9040 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9568 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6250 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9031 |
| Non-inhibitor | 0.9580 | |
| AMES Toxicity | Non AMES toxic | 0.9989 |
| Carcinogens | Carcinogens | 0.5591 |
| Fish Toxicity | High FHMT | 0.8390 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9978 |
| Honey Bee Toxicity | High HBT | 0.7458 |
| Biodegradation | Not ready biodegradable | 0.5376 |
| Acute Oral Toxicity | III | 0.8651 |
| Carcinogenicity (Three-class) | Warning | 0.5524 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7718 | LogS |
| Caco-2 Permeability | 1.9453 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4505 | LD50, mol/kg |
| Fish Toxicity | 1.1464 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3215 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Classification of nine malathion emulsion samples by using carbon isotope ratios and the ratio of organic solvents. | Sci Justice | 2017 Jan | 28063579 |
| Mutagenic products are promoted in the nitrosation of tyramine. | Food Chem | 2017 Feb 1 | 27596392 |
| Acute and recent air pollution exposure and cardiovascular events at labour and delivery. | Heart | 2015 Sep | 26105036 |
| Preparation and evaluation of silica-UIO-66 composite as liquid chromatographicstationary phase for fast and efficient separation. | J Chromatogr A | 2014 Oct 31 | 25267708 |
| Survey of volatile substances in kitchen utensils made fromacrylonitrile-butadiene-styrene and acrylonitrile-styrene resin in Japan. | Food Sci Nutr | 2014 May | 24936293 |
| Suitability of the hydrocarbon-hydroxylating molybdenum-enzyme ethylbenzenedehydrogenase for industrial chiral alcohol production. | J Biotechnol | 2014 Dec 20 | 24998764 |
| Trace analysis of pollutants by use of honeybees, immunoassays, andchemiluminescence detection. | Anal Bioanal Chem | 2013 Jan | 23064670 |
| BTES and aldehydes analysis in PET-bottled water in Lebanon. | Food Addit Contam Part B Surveill | 2012 | 24779790 |
| Removal of organic compounds from water by using a goldnanoparticle-poly(dimethylsiloxane) nanocomposite foam. | ChemSusChem | 2011 Jun 20 | 21567977 |
| Liquid-liquid extraction/headspace/gas chromatographic/mass spectrometricdetermination of benzene, toluene, ethylbenzene, (o-, m- and p-)xylene andstyrene in olive oil using surfactant-coated carbon nanotubes as extractant. | J Chromatogr A | 2007 Nov 9 | 17919647 |
| Developmental toxic effects of ethylbenzene or toluene alone and in combination with butyl acetate in rats after inhalation exposure. | J Appl Toxicol | 2007 Jan-Feb | 17177173 |
| Six interaction profiles for simple mixtures. | Chemosphere | 2003 Oct | 12892681 |
| Developmental toxicities of ethylbenzene, ortho-, meta-, para-xylene and technical xylene in rats following inhalation exposure. | Food Chem Toxicol | 2003 Mar | 12504174 |
| Taste interaction of styrene/ethylbenzene mixtures in an oil-in-water emulsion. | Food Addit Contam | 1995 Mar-Apr | 7781817 |
Targets
- General Function:
- Scaffold protein binding
- Specific Function:
- Calcium/calmodulin-regulated and magnesium-dependent enzyme that catalyzes the hydrolysis of ATP coupled with the transport of calcium out of the cell (PubMed:8530416). By regulating sperm cell calcium homeostasis, may play a role in sperm motility (By similarity).
- Gene Name:
- ATP2B4
- Uniprot ID:
- P23634
- Molecular Weight:
- 137919.03 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Signal transducer activity
- Specific Function:
- This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of the calcium.
- Gene Name:
- ATP2C1
- Uniprot ID:
- P98194
- Molecular Weight:
- 100576.42 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Metal ion binding
- Specific Function:
- This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of calcium.
- Gene Name:
- ATP2C2
- Uniprot ID:
- O75185
- Molecular Weight:
- 103186.475 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Pdz domain binding
- Specific Function:
- This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of calcium out of the cell.
- Gene Name:
- ATP2B1
- Uniprot ID:
- P20020
- Molecular Weight:
- 138754.045 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Protein c-terminus binding
- Specific Function:
- This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of calcium out of the cell.
- Gene Name:
- ATP2B2
- Uniprot ID:
- Q01814
- Molecular Weight:
- 136875.18 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Pdz domain binding
- Specific Function:
- This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of calcium out of the cell.
- Gene Name:
- ATP2B3
- Uniprot ID:
- Q16720
- Molecular Weight:
- 134196.025 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- S100 protein binding
- Specific Function:
- This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen. Isoform 2 is involved in the regulation of the contraction/relaxation cycle.
- Gene Name:
- ATP2A2
- Uniprot ID:
- P16615
- Molecular Weight:
- 114755.765 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Metal ion binding
- Specific Function:
- This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of calcium. Transports calcium ions from the cytosol into the sarcoplasmic/endoplasmic reticulum lumen. Contributes to calcium sequestration involved in muscular excitation/contraction.
- Gene Name:
- ATP2A3
- Uniprot ID:
- Q93084
- Molecular Weight:
- 113976.23 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Steroid hormone binding
- Specific Function:
- This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
- Gene Name:
- ATP1A1
- Uniprot ID:
- P05023
- Molecular Weight:
- 112895.01 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Steroid hormone binding
- Specific Function:
- This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium, providing the energy for active transport of various nutrients.
- Gene Name:
- ATP1A2
- Uniprot ID:
- P50993
- Molecular Weight:
- 112264.385 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Steroid hormone binding
- Specific Function:
- This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
- Gene Name:
- ATP1A3
- Uniprot ID:
- P13637
- Molecular Weight:
- 111747.51 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Sodium:potassium-exchanging atpase activity
- Specific Function:
- This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients. Plays a role in sperm motility.
- Gene Name:
- ATP1A4
- Uniprot ID:
- Q13733
- Molecular Weight:
- 114165.44 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Sodium:potassium-exchanging atpase activity
- Specific Function:
- This is the non-catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of Na(+) and K(+) ions across the plasma membrane. The beta subunit regulates, through assembly of alpha/beta heterodimers, the number of sodium pumps transported to the plasma membrane.Involved in cell adhesion and establishing epithelial cell polarity.
- Gene Name:
- ATP1B1
- Uniprot ID:
- P05026
- Molecular Weight:
- 35061.07 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Sodium:potassium-exchanging atpase activity
- Specific Function:
- This is the non-catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of Na(+) and K(+) ions across the plasma membrane. The exact function of the beta-3 subunit is not known.
- Gene Name:
- ATP1B3
- Uniprot ID:
- P54709
- Molecular Weight:
- 31512.34 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Transporter activity
- Specific Function:
- May be involved in forming the receptor site for cardiac glycoside binding or may modulate the transport function of the sodium ATPase.
- Gene Name:
- FXYD2
- Uniprot ID:
- P54710
- Molecular Weight:
- 7283.265 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Protein homodimerization activity
- Specific Function:
- Key regulator of striated muscle performance by acting as the major Ca(2+) ATPase responsible for the reuptake of cytosolic Ca(2+) into the sarcoplasmic reticulum. Catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen. Contributes to calcium sequestration involved in muscular excitation/contraction.
- Gene Name:
- ATP2A1
- Uniprot ID:
- O14983
- Molecular Weight:
- 110251.36 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]
- General Function:
- Sodium:potassium-exchanging atpase activity
- Specific Function:
- This is the non-catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of Na(+) and K(+) ions across the plasma membrane. The exact function of the beta-2 subunit is not known.Mediates cell adhesion of neurons and astrocytes, and promotes neurite outgrowth.
- Gene Name:
- ATP1B2
- Uniprot ID:
- P14415
- Molecular Weight:
- 33366.925 Da
- Mechanism of Action:
- 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.
References
- Vaalavirta L, Tahti H: Astrocyte membrane Na+, K(+)-ATPase and Mg(2+)-ATPase as targets of organic solvent impact. Life Sci. 1995;57(24):2223-30. [7475975 ]