p-Xylene

  • GreenMolBD CID : 26
  • Molecular Formula : C8H10
  • Molecular Weight : 106.168
  • Exact Molecular Mass : 106.078
  • IUPAC Name : 1,4-xylene
  • InChI : InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
  • InChI Key : URLKBWYHVLBVBO-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=C(C=C1)C
  • Isomeric SMILES : Cc1ccc(cc1)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as p-xylenes. These 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.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Unsaturated hydrocarbons;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

P-xylene; Aromatic hydrocarbon; Unsaturated hydrocarbon; Hydrocarbon; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.30344 0 0 0 8 0 6 6 3.5916 177.728 133.586 0.597361

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
1.710263 0.07 -4.406 -9.15743 0.34512 4.751

4. Compound Reactivity

DLP nRFG nLMR
9 0 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 3.30172 12818.5 0.0868829 Mild None Mild Non-Degradable 0.0191285 3.23515

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
P-XYLENE
1,4-Dimethylbenzene
Para-Xylene
1,4-Xylene
p-Methyltoluene
p-Dimethylbenzene
p-Xylol
106-42-3
Benzene, 1,4-dimethyl-
4-Xylene
Chromar
4-Methyltoluene
Scintillar
1,4-Dimethylbenzol
Xylene, p-
Benzene, p-dimethyl-
Xylene, p-isomer
UNII-6WAC1O477V
NSC 72419
CCRIS 910
HSDB 136
EINECS 203-396-5
CHEMBL31561
AI3-52255
CHEBI:27417
URLKBWYHVLBVBO-UHFFFAOYSA-N
1,4-Dimethylcyclohexane, mixture of cis and trans
MFCD00008556
p-Xylene-13C8
1,4-Dimethylbenzene (p-Xylene)
paraxylene
Solvent xylene
p-Xylenes
PXY
Xylene,coking b
Benzene, 1,4-dimethyl-, oxidized
ScintiLene? Cocktail
1,4-dimethyl benzene
Aromatic hydrocarbons, C8, o-xylene-lean
ACMC-1BROJ
AC1L1PLL
AC1Q2QRE
DSSTox_CID_1868
bmse000834
p-XYLENE- D10
DSSTox_RID_76374
DSSTox_GSID_21868
KSC175S8L
p-Xylene, analytical standard
BENZENE,1,4-DIMETHYL
p-Xylene, 99% 100ml
6WAC1O477V
WLN: 1R D1
p-Xylene, anhydrous, >=99%
DTXSID2021868
p-Xylene, for synthesis, 99%
CTK0H5985
p-Xylene (1,4-Dimethylbenzene)
187l
Dimethylbenzene,coking by-products
METHYL,(4-METHYLPHENYL)-
MolPort-001-783-900
p-Xylene, for HPLC, >=99%
LABOTEST-BB LTBB002309
LTBB002309
ZINC968254
p-Xylene, ReagentPlus(R), 99%
KS-00000WZ6
NSC72419
p-Xylene 10 microg/mL in Methanol
Tox21_201113
ANW-15345
BDBM50008567
LS-397
NSC-72419
STL264212
AKOS000121124
AS00254
MCULE-3769448716
p-Xylene, purum, >=98.0% (GC)
RL01514
RP18866
TRA0007876
p-Xylene, 5000 ng/microl in Methanol
NCGC00091661-01
NCGC00091661-02
NCGC00258665-01
p-Xylene [UN1307] [Flammable liquid]
68411-39-2
68650-36-2
AN-22433
CAS-106-42-3
CJ-04643
OR000302
OR198617
OR198618
OR245569
OR271024
p-Xylene, SAJ first grade, >=99.0%
SC-65191
SC-79143
ZB015532
p-Xylene [UN1307] [Flammable liquid]
p-Xylene, SAJ special grade, >=99.0%
TC-104090
TR-001252
FT-0689271
S0649
p-Xylene, puriss. p.a., >=99.0% (GC)
A18069
C06756
28306-EP2270003A1
28306-EP2277867A2
28306-EP2280003A2
28306-EP2289896A1
28306-EP2301918A1
28306-EP2305825A1
28306-EP2309584A1
28306-EP2314577A1
28306-EP2380568A1
I01-9720
J-001588
J-524068
F0001-0120
p-Xylene, pharmaceutical secondary standard
traceable to USP
InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H
PARA XYLENE
(4-methylphenyl)methyl
EC 203-396-5
c0083
Certified Reference Material

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
p-Xylene
Abelmoschus esculentus (L.) Moench Pod 3
Mangifera indica Fruit Pulp 6
Olea europea Leaf 4 , 6
Tamarindus indica Fruit 9
Viola odorata Leaf 5

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
1 Acetylcholinesterase Homo sapiens 187L,225L,3GUM 4900 1738151
1 Acetylcholinesterase Homo sapiens 187L,225L,3GUM 40 1738151
60 intracellular N-acetyl muramidase; lysis from within e Enterobacteria phage T4 422 238119
61 Lysozyme(L99A) 187L,225L,3GUM 422000 10.1021/jm0491187 15916423
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 0.4374 743215
72 peroxisome proliferator activated receptor gamma PPARG Homo sapiens 50.1187 588537
51 retinoic acid receptor alpha RARA Homo sapiens 30.7002 1159555
64 vitamin D receptor VDR Homo sapiens 55.062 743223

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
346677592LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00164096Source Record URL
223489997A&J Pharmtech CO., LTD.Source URLSource DetailCJ-04643Source Record URL
223469601A&J Pharmtech CO., LTD.Source URLSource DetailZB015532Source Record URL
329750177Sigma-AldrichSource URLSource Detail134449_SIGALDSource Record URL
57648391Sigma-AldrichSource URLSource Detail296333_SIALSource Record URL
329753901Sigma-AldrichSource URLSource Detail317195_SIGALDSource Record URL
329755109Sigma-AldrichSource URLSource Detail35-0170_SAJSource Record URL
329755110Sigma-AldrichSource URLSource Detail35-0180_SAJSource Record URL
329770478Sigma-AldrichSource URLSource Detail95680_SIALSource Record URL
329770480Sigma-AldrichSource URLSource Detail95682_SIGALDSource Record URL
329770482Sigma-AldrichSource URLSource Detail95685_SIALSource Record URL
329823300Sigma-AldrichSource URLSource DetailPHR1314_SIALSource Record URL
329828214Sigma-AldrichSource URLSource DetailV000761_VETECSource Record URL
340511097LGC StandardsSource URLSource DetailDRE-C17945200Source Record URL
340512688LGC StandardsSource URLSource DetailDRE-L17945200MESource Record URL
340514293LGC StandardsSource URLSource DetailDRE-YA17945200MESource Record URL
85090437MP BiomedicalsSource URLSource Detail158696Source Record URL
85090431MP BiomedicalsSource URLSource Detail300226Source Record URL
85090438MP BiomedicalsSource URLSource Detail521133Source Record URL
87575991TCI (Tokyo Chemical Industry)Source URLSource DetailS0649Source Record URL
87577881TCI (Tokyo Chemical Industry)Source URLSource DetailX0014Source Record URL
87577904TCI (Tokyo Chemical Industry)Source URLSource DetailX0044Source Record URL
332856497BiosynthSource URLSource DetailJ-001588Source Record URL
332852429BiosynthSource URLSource DetailJ-524068Source Record URL
174527210WutechSource URLSource DetailRL01514Source Record URL
174550044WutechSource URLSource DetailRP18866Source Record URL
126589262ChemMolSource URLSource Detail1202229Source Record URL
126645597ChemMolSource URLSource Detail44013460Source Record URL
126676571ChemMolSource URLSource Detail49415220Source Record URL
135699745ChemMolSource URLSource Detail98000820Source Record URL
335959263labseekerSource URLSource DetailSC-65191Source Record URL
318169576labseekerSource URLSource DetailSC-79143Source Record URL
160782846AnwardSource URLSource DetailANW-15345Source Record URL
163304757ChemTikSource URLSource DetailCTK0H5985Source Record URL
315340319Life ChemicalsSource URLSource DetailF0001-0120Source Record URL
348533414Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0051565Source Record URL
204425099TractusSource URLSource DetailTC-104090Source Record URL
204936069TractusSource URLSource DetailTR-001252Source Record URL
252271809TractusSource URLSource DetailTRA0007876Source Record URL
103846786AAA ChemistrySource URLSource DetailAR-1L2588Source Record URL
349997233Fisher ChemicalSource URLSource DetailO50824Source Record URL
349997234Fisher ChemicalSource URLSource DetailO5082500Source Record URL
104669547AKos Consulting & SolutionsSource URLSource DetailAKOS000121124Source Record URL
329735700VladaChemSource URLSource DetailVL145056Source Record URL
318465346Angene ChemicalSource URLSource DetailAGN-PC-00UNSUSource Record URL
310279397Glentham Life Sciences Ltd.Source URLSource DetailGK1927Source Record URL
310281774Glentham Life Sciences Ltd.Source URLSource DetailGK8919Source Record URL
104316038ABI ChemSource URLSource DetailAC1L1PLLSource Record URL
117420478ABI ChemSource URLSource DetailAC1Q2QRESource Record URL
124758336ISpharmSource URLSource DetailI01-9720Source Record URL
318318795Chem-Space.com DatabaseSource URLSource DetailCSC000239511Source Record URL
7890126SMIDSource URLSource DetailPXYSource Record URL
164779488Finetech Industry LimitedSource URLSource DetailFT-0689271Source Record URL
162271965AchemicaSource URLSource DetailACMC-1BROJSource Record URL
152194585Aromsyn catalogueSource URLSource DetailAS00254Source Record URL
152166682Vitas-M LaboratorySource URLSource DetailSTL264212Source Record URL
316398232abcr GmbHSource URLSource DetailAB120052Source Record URL
126727360Amadis ChemicalSource URLSource DetailA18069Source Record URL
160966584Chembase.cnSource URLSource Detail3140Source Record URL
3596884461717 CheMall CorporationSource URLSource DetailBG06532625Source Record URL
3603063981717 CheMall CorporationSource URLSource DetailBG07147686Source Record URL
3603067471717 CheMall CorporationSource URLSource DetailBG07148035Source Record URL
88826884MolPortSource URLSource DetailMolPort-001-783-900Source Record URL
346439606King ScientificSource URLSource DetailKS-00000WZ6Source Record URL
163802877King ScientificSource URLSource DetailKSC175S8LSource Record URL
335986515MolCoreSource URLSource DetailMC41551Source Record URL
223653890AN PharmaTechSource URLSource DetailAN-22433Source Record URL
255951599ZINCSource URLSource DetailZINC968254Source Record URL
318512177CambridgeChemSource URLSource DetailT12934Source Record URL
342423799Wubei-BiochemSource URLSource DetailWB058290SUSource Record URL
57324500NovoSeekSource URLSource Detail7809Source Record URL
165253015MculeSource URLSource DetailMCULE-3769448716Source Record URL
321908333AcadechemSource URLSource DetailACDS-021185Source Record URL
355193382MuseChemSource URLSource DetailR062290Source Record URL
374069120Combi-BlocksSource URLSource DetailQH-6405Source Record URL
252404298MolepediaSource URLSource DetailM90003340PSource Record URL
3135970ChemExper Chemical DirectorySource URLSource DetailHaD@@DjWzXHB@@@Source Record URL
354314615iChemical Technology USA IncSource URLSource DetailEBD2205422Source Record URL
254765646Boc SciencesSource URLSource Detail1330-20-7Source Record URL