P-Xylene
PubChem CID: 7809
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| Compound Synonyms | P-XYLENE, 1,4-Dimethylbenzene, Para-Xylene, 106-42-3, 1,4-Xylene, p-Methyltoluene, p-Dimethylbenzene, p-Xylol, Benzene, 1,4-dimethyl-, 4-Xylene, 4-Methyltoluene, Chromar, Scintillar, 1,4-Dimethylbenzol, paraxylene, CCRIS 910, NSC 72419, HSDB 136, EINECS 203-396-5, UNII-6WAC1O477V, 6WAC1O477V, DTXSID2021868, CHEBI:27417, AI3-52255, MFCD00008556, NSC-72419, CHEMBL31561, p-Xylene-alpha,alpha'-13C2, DTXCID701868, EC 203-396-5, Xylene, p-, Benzene, p-dimethyl-, p-Xylenes, Xylene, p-isomer, PXY, p-xylene Solution in Methanol, 1000ug/mL, p-Xylol (DOT), 1,4-dimethyl benzene, 1,4-dimethyl-benzene, P-XYLENE [MI], 4-XYLENE [HSDB], bmse000834, p-Xylene, analytical standard, BENZENE,1,4-DIMETHYL, WLN: 1R D1, p-Xylene, anhydrous, >=99%, p-Xylene, for synthesis, 99%, 187l, p-Xylene, for HPLC, >=99%, p-Xylene, ReagentPlus(R), 99%, NSC72419, p-Xylene 10 microg/mL in Methanol, Tox21_201113, BDBM50008567, Benzene, 1,2(or 1,4)-dimethyl-, c0083, STL264212, AKOS000121124, p-Xylene 5000 microg/mL in Methanol, p-Xylene, purum, >=98.0% (GC), MSK000212-1000M, NCGC00091661-01, NCGC00091661-02, NCGC00258665-01, CAS-106-42-3, p-Xylene, SAJ first grade, >=99.0%, p-Xylene [UN1307] [Flammable liquid], p-Xylene, SAJ special grade, >=99.0%, 1ST000212-1000M, NS00001217, S0649, X0014, X0044, EN300-24549, p-Xylene, puriss. p.a., >=99.0% (GC), C06756, Q3314420, F0001-0120, Z199056432, InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H, p-Xylene, Pharmaceutical Secondary Standard, Certified Reference Material, 136777-61-2, 203-396-5 |
|---|---|
| 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 | Ccccccc6))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | P-xylene, also known as para-xylene or 1,4-dimethylbenzene, is a member of the class of compounds known as P-xylenes. P-xylenes are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions. P-xylene can be found in a number of food items such as black walnut, yellow bell pepper, green bell pepper, and parsley, which makes P-xylene a potential biomarker for the consumption of these food products. P-xylene can be found primarily in feces and saliva. P-xylene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. p-Xylene (para-xylene) is an aromatic hydrocarbon. It is one of the three isomers of dimethylbenzene known collectively as xylenes. The p- stands for para-, indicating that the two methyl groups in p-xylene occupy the diametrically opposite substituent positions 1 and 4. It is in the positions of the two methyl groups, their arene substitution pattern, that it differs from the other isomers, o-xylene and m-xylene. All have the same chemical formula C6H4(CH3)2. All xylene isomers are colorless and highly flammable. The odor threshold of p-xylene is 0.62 parts per million (ppm) . 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 | 48.4 |
| 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, Q9NUW8, P37231, Q03181 |
| Iupac Name | 1,4-xylene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT204, NPT50 |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Xylenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URLKBWYHVLBVBO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.011 |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Logd | 3.149 |
| Synonyms | 1, 4-Xylene, 1,4-dimethyl-benzene ( p-xylene), 1,4-Xylene, 4-Methyltoluene, 4-Xylene, Benzene, 1,4-dimethyl-, Benzene, p-dimethyl-, Chromar, P-dimethylbenzene, p-Xylene [UN1307] [Flammable liquid], p-XYLENE- D10, P-xylol, Para-xylene, PXY, Scintillar, Xylene, p-, Xylene, p-isomer, 1,4-Dimethylbenzene, 1,4-Dimethylbenzol, p-Dimethylbenzene, p-Methyltoluene, p-Xylol, PARA-xylene, Paraxylene, 1,4-dimethylbenzene, benzene 1,4-dimethyl, benzene-1,4-dimethyl (p-xylen), m- and/or p-xylene, p-xylene, p-xylenec, xylene, para |
| Esol Class | Soluble |
| Compound Name | P-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 | -3.0377415999999995 |
| Inchi | InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 |
| Smiles | CC1=CC=C(C=C1)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | p-Xylenes |
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