Ethylbenzene
PubChem CID: 7500
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| Compound Synonyms | ETHYLBENZENE, 100-41-4, Phenylethane, Benzene, ethyl-, Ethylbenzol, Ethyl benzene, Aethylbenzol, Ethylenzene, Ethylbenzeen, Etilbenzene, Etylobenzen, alpha-Methyltoluene, 1-ethylbenzene, NCI-C56393, HSDB 84, CCRIS 916, NSC 406903, EINECS 202-849-4, UNII-L5I45M5G0O, L5I45M5G0O, .alpha.-Methyltoluene, DTXSID3020596, ETHYL-BENZENE, CHEBI:16101, AI3-09057, EB, NSC-406903, DTXCID10596, CHEMBL371561, EC 202-849-4, 20302-26-5, ETHYLBENZENE (IARC), ETHYLBENZENE [IARC], ETHYLBENZENE (USP-RS), ETHYLBENZENE [USP-RS], Ethylbenzeen [Dutch], Etylobenzen [Polish], 158507-69-8, Aethylbenzol [German], Etilbenzene [Italian], Ethylbenzene Solution in Methanol, 1000ug/mL, UN1175, etph, 1-phenylethane, PYJ, EINECS 272-685-6, MFCD00011647, ETHYLBENZENE [MI], Ethylbenzene [UN1175] [Flammable liquid], ETHYLBENZENE [HSDB], WLN: 2R, BIDD:ER0246, ghl.PD_Mitscher_leg0.1024, NSC 406903, Phenylethane, QSPL 092, Ethylbenzene, analytical standard, Ethylbenzene, anhydrous, 99.8%, NCI C56393, Tox21_201064, BDBM50167951, Ethylbenzene, ReagentPlus(R), 99%, NSC406903, STL282714, AKOS000120140, UN 1175, MSK000014-1000M, NCGC00090768-01, NCGC00090768-02, NCGC00258617-01, BS-18982, CAS-100-41-4, Ethylbenzene 10 microg/mL in Cyclohexane, Ethylbenzene 100 microg/mL in Cyclohexane, DB-045168, 1ST000014-1000M, E0064, NS00009164, S0646, C07111, Q409184, F0001-0016, Z104473632, Ethylbenzene, United States Pharmacopeia (USP) Reference Standard, InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H, Ethylbenzene, Pharmaceutical Secondary Standard, Certified Reference Material, 202-849-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCcccccc6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Ethyl benzene, also known as ethylbenzol or alpha-methyltoluene, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Ethyl benzene can be found in black walnut and safflower, which makes ethyl benzene a potential biomarker for the consumption of these food products. Ethyl benzene can be found primarily in blood and feces. Ethyl benzene exists in all eukaryotes, ranging from yeast to humans. Ethyl benzene is formally rated as possibly a carcinogenic (IARC 2B) potentially toxic compound. Ethyl benzene is an organic compound with the formula C6H5CH2CH3. It is a highly flammable, colorless liquid with an odor similar to that of gasoline. This monocyclic aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, the precursor to polystyrene, a common plastic material. In 2012, more than 99% of ethylbenzene produced was consumed in the production of styrene. Ethyl benzene is also used to make other chemicals, in fuel, and as a solvent in inks, rubber adhesives, varnishes, and paints. Ethyl benzene exposure can be determined by testing for the breakdown products in urine . 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 (T36) (T3DB). |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 51.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00720, P04637, Q16236 |
| Iupac Name | ethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT539 |
| Xlogp | 3.1 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNQLUTRBYVCPMQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.94 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 3.094 |
| Synonyms | &alpha, -methyltoluene, Aethylbenzol, Aethylbenzol(german), Alpha-methyltoluene, Aromatic hydrocarbons, C12-20, Aromatic hydrocarbons, C12-2O, Benzene, ethenyl, Benzene, ethyl-, Benzene, ethyl-, benzylated, EB, Ethyl benzene, Ethyl benzene(dot), Ethyl-benzene, Ethylbenzeen, Ethylbenzene [un1175] [flammable Liquid], Ethylbenzol, Ethylenzene, Etilbenzene, Etylobenzen, ghl.PD_Mitscher_leg0.1024, HSDB 84, Phenylethane, PYL, alpha-Methyltoluene, a-Methyltoluene, Α-methyltoluene, 1-Ethylbenzene, Ethylbenzene, ethyl benzene, ethylbenzene |
| Esol Class | Soluble |
| Compound Name | Ethylbenzene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 106.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 106.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 106.16 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9717415999999997 |
| Inchi | InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 |
| Smiles | CCC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
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FOUND_INto/from Nerium Tomentosum (Plant) Rel Props:Reference: - 164. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 165. Outgoing r'ship
FOUND_INto/from Osyris Tenuifolia (Plant) Rel Props:Reference: - 166. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Reference: - 167. Outgoing r'ship
FOUND_INto/from Pinus Sibirica (Plant) Rel Props:Reference: - 168. Outgoing r'ship
FOUND_INto/from Plathymenia Reticulata (Plant) Rel Props:Reference: - 169. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1424651 - 170. Outgoing r'ship
FOUND_INto/from Polygala Amara (Plant) Rel Props:Reference: - 171. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Reference: - 172. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Reference: - 173. Outgoing r'ship
FOUND_INto/from Polygala Arvensis (Plant) Rel Props:Reference: - 174. Outgoing r'ship
FOUND_INto/from Polygala Aureocauda (Plant) Rel Props:Reference: - 175. Outgoing r'ship
FOUND_INto/from Polygala Caudata (Plant) Rel Props:Reference: - 176. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Reference: - 177. Outgoing r'ship
FOUND_INto/from Polygala Crotalarioides (Plant) Rel Props:Reference: - 178. Outgoing r'ship
FOUND_INto/from Polygala Elongata (Plant) Rel Props:Reference: - 179. Outgoing r'ship
FOUND_INto/from Polygala Emodi (Plant) Rel Props:Reference: - 180. Outgoing r'ship
FOUND_INto/from Polygala Erioptera (Plant) Rel Props:Reference: - 181. Outgoing r'ship
FOUND_INto/from Polygala Fallax (Plant) Rel Props:Reference: - 182. Outgoing r'ship
FOUND_INto/from Polygala Fruticosa (Plant) Rel Props:Reference: - 183. Outgoing r'ship
FOUND_INto/from Polygala Glomerata (Plant) Rel Props:Reference: - 184. Outgoing r'ship
FOUND_INto/from Polygala Irregularis (Plant) Rel Props:Reference: - 185. Outgoing r'ship
FOUND_INto/from Polygala Leptalea (Plant) Rel Props:Reference: - 186. Outgoing r'ship
FOUND_INto/from Polygala Longifolia (Plant) Rel Props:Reference: - 187. Outgoing r'ship
FOUND_INto/from Polygala Macradenia (Plant) Rel Props:Reference: - 188. Outgoing r'ship
FOUND_INto/from Polygala Myrtifolia (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Polygala Paenea (Plant) Rel Props:Reference: - 190. Outgoing r'ship
FOUND_INto/from Polygala Peltatum (Plant) Rel Props:Reference: - 191. Outgoing r'ship
FOUND_INto/from Polygala Persicariaefolia (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Polygala Reinii (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Polygala Ruwenzoriensis (Plant) Rel Props:Reference: - 194. Outgoing r'ship
FOUND_INto/from Polygala Sabulosa (Plant) Rel Props:Reference: - 195. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference: - 196. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 197. Outgoing r'ship
FOUND_INto/from Polygala Telephioides (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 199. Outgoing r'ship
FOUND_INto/from Polygala Vulgaris (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Polygonatum Cirrhifolium (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Polygonatum Cyrtonema (Plant) Rel Props:Reference: - 202. Outgoing r'ship
FOUND_INto/from Polygonatum Falcatum (Plant) Rel Props:Reference: - 203. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Reference: - 204. Outgoing r'ship
FOUND_INto/from Polygonatum Multiflorum (Plant) Rel Props:Reference: - 205. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 206. Outgoing r'ship
FOUND_INto/from Polygonatum Polyanthemum (Plant) Rel Props:Reference: - 207. Outgoing r'ship
FOUND_INto/from Polygonatum Prattii (Plant) Rel Props:Reference: - 208. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Reference: - 209. Outgoing r'ship
FOUND_INto/from Polygonatum Stenophyllum (Plant) Rel Props:Reference: - 210. Outgoing r'ship
FOUND_INto/from Polygonatum Verticillatum (Plant) Rel Props:Reference: - 211. Outgoing r'ship
FOUND_INto/from Polygonatum Zanlanscianense (Plant) Rel Props:Reference: - 212. Outgoing r'ship
FOUND_INto/from Populus Nigra (Plant) Rel Props:Reference: - 213. Outgoing r'ship
FOUND_INto/from Prunus Sibirica (Plant) Rel Props:Reference: - 214. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060314 - 215. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Reference: - 216. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890081 - 217. Outgoing r'ship
FOUND_INto/from Sacia Reticulata (Plant) Rel Props:Reference: - 218. Outgoing r'ship
FOUND_INto/from Salacia Reticulata (Plant) Rel Props:Reference: - 219. Outgoing r'ship
FOUND_INto/from Salix Nigra (Plant) Rel Props:Reference: - 220. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Reference: - 221. Outgoing r'ship
FOUND_INto/from Schisandra Nigra (Plant) Rel Props:Reference: - 222. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Reference: - 223. Outgoing r'ship
FOUND_INto/from Senegalia Tenuifolia (Plant) Rel Props:Reference: - 224. Outgoing r'ship
FOUND_INto/from Sinapis Nigra (Plant) Rel Props:Reference: - 225. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686 - 226. Outgoing r'ship
FOUND_INto/from Stephania Longa (Plant) Rel Props:Reference: - 227. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269 - 228. Outgoing r'ship
FOUND_INto/from Tagetes Tenuifolia (Plant) Rel Props:Reference: - 229. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731 - 230. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276 - 231. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417 - 232. Outgoing r'ship
FOUND_INto/from Utricularia Reticulata (Plant) Rel Props:Reference: - 233. Outgoing r'ship
FOUND_INto/from Vincetoxicum Amplexicaule (Plant) Rel Props:Reference: - 234. Outgoing r'ship
FOUND_INto/from Vincetoxicum Atratum (Plant) Rel Props:Reference: - 235. Outgoing r'ship
FOUND_INto/from Vincetoxicum Forrestii (Plant) Rel Props:Reference: - 236. Outgoing r'ship
FOUND_INto/from Vincetoxicum Glaucescens (Plant) Rel Props:Reference: - 237. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Reference: - 238. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 239. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Reference: - 240. Outgoing r'ship
FOUND_INto/from Vincetoxicum Versicolor (Plant) Rel Props:Reference: