O-Xylene
PubChem CID: 7237
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| Compound Synonyms | O-XYLENE, 1,2-Dimethylbenzene, 1,2-Xylene, 95-47-6, Ortho-Xylene, Xylene, o-Xylol, o-Methyltoluene, 2-Xylene, o-Dimethylbenzene, Benzene, 1,2-dimethyl-, 3,4-Xylene, 1,2-Dimethylbenzol, o-Xylenes, Xylene, o-, Benzene, o-dimethyl-, 2-Methyltoluene, Benzene, dimethyl-, orthoxylene, NSC 60920, DTXSID3021807, CHEBI:28063, o-Xylene-dimethyl-13C2, MFCD00008519, NSC-60920, 1,2-XYLOL, BENZENE,1,2-DIMETHYL, CHEMBL45005, DTXCID501807, Z2474E14QP, Dimethylbenzene, CCRIS 905, HSDB 134, EINECS 202-422-2, UNII-Z2474E14QP, dimethyl benzene, dimethyl-benzene, AI3-08197, Xylenes ACS, Xylene, o-isomer, 1,2-dimethyl-benzene, o-Xylene, HPLC Grade, O-XYLENE [MI], 2-XYLENE [HSDB], bmse000526, EC 202-422-2, o-Xylene, anhydrous, 97%, o-Xylene, analytical standard, o-Xylene, for HPLC, 98%, WLN: 1R B1, o-Xylene, for synthesis, 98%, DTXSID10178042, 188l, o-Xylene, Spectrophotometric Grade, NSC60920, o-Xylene 10 microg/mL in Methanol, Tox21_200658, BDBM50008560, STL264206, o-Xylene 100 microg/mL in Methanol, AKOS000269058, o-Xylene, reagent grade, >=98.0%, CAS-95-47-6, NCGC00091662-01, NCGC00091662-02, NCGC00091662-03, NCGC00258212-01, o-Xylene, spectrophotometric grade, 98%, BS-20678, o-Xylene [UN1307] [Flammable liquid], o-Xylene, SAJ special grade, >=98.5%, DB-257286, NS00007915, S0650, X0012, EN300-25617, o-Xylene, puriss. p.a., >=99.0% (GC), C07212, Q2988108, F1908-0112, InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H, o-Xylene, Pharmaceutical Secondary Standard, Certified Reference Material, 202-422-2, Xy |
|---|---|
| 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 | Ccccccc6C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 1,2-dimethylbenzene, also known as 2-xylene or ortho-xylene, is a member of the class of compounds known as O-xylenes. O-xylenes are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. 1,2-dimethylbenzene is a geranium tasting compound found in black walnut and papaya, which makes 1,2-dimethylbenzene a potential biomarker for the consumption of these food products. 1,2-dimethylbenzene can be found primarily in blood, feces, and saliva. 1,2-dimethylbenzene exists in all eukaryotes, ranging from yeast to humans. 1,2-dimethylbenzene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. o-Xylene (ortho-xylene) is an aromatic hydrocarbon with the formula C6H4(CH3)2. with two methyl substituents bonded to adjacent carbon atoms of a benzene ring (the ortho configuration). It is a constitutional isomer of m-xylene and p-xylene, the mixture being called xylene or xylenes. o-Xylene is a colorless slightly oily flammable liquid . If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally (T3DB). |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Xylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 56.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303, P00720, P16473, P37231, P10145, P10275 |
| Iupac Name | 1,2-xylene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT204, NPT210 |
| Xlogp | 3.1 |
| Superclass | Benzenoids |
| Subclass | Xylenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTQNGGLPUBDAKN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.905 |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Logd | 3.08 |
| Synonyms | 1,2-dimethyl-benzene ( o-xylene), 1,2-Dimethylbenzene, 1,2-Dimethylbenzol, 1,2-Xylene, 2-xylene, 3, 4-Xylene, 3,4-Xylene, Benzene, 1, 2-dimethyl-, Benzene, 1,2-dimethyl-, Benzene, dimethyl-, chloromethylated, Benzene, o-dimethyl-, BENZENE,1,2-DIMETHYL, O-dimethylbenzene, O-methyltoluene, o-Xylene [UN1307] [Flammable liquid], o-XYLENE- D10, O-xylenes, O-xylol, Ortho-xylene, OXE, Xylene, o-, Xylene, o-isomer, 2-Xylene, O-Dimethylbenzene, O-Methyltoluene, O-Xylol, ORTHO-xylene, 1,2-dimethyl benzene, 1,2-dimethylbenzene, o-oxylene, o-xylene, o-xylenec, xylene, ortho |
| Esol Class | Soluble |
| Compound Name | O-Xylene |
| 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 | -3.0188416 |
| Inchi | InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 |
| Smiles | CC1=CC=CC=C1C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Xylenes |
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