m-Xylene

  • GreenMolBD CID : 27
  • Molecular Formula : C8H10
  • Molecular Weight : 106.168
  • Exact Molecular Mass : 106.078
  • IUPAC Name : 1,3-xylene
  • InChI : InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
  • InChI Key : IVSZLXZYQVIEFR-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC(=CC=C1)C
  • Isomeric SMILES : Cc1cccc(c1)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Unsaturated hydrocarbons;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

M-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
1.713177 0.26 -4.449 -9.26764 0.37064 4.819

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)
Carcinogen Non-Mutagen Non-Toxic 4.00982 19556.8 0.111838 Mild None Mild Non-Degradable 0.0191285 3.46004

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
M-XYLENE
1,3-Dimethylbenzene
1,3-Xylene
m-Xylol
m-Dimethylbenzene
108-38-3
meta-Xylene
m-Methyltoluene
3-Xylene
Benzene, 1,3-dimethyl-
1,3-Dimethylbenzol
Santosol 150
Dimethylbenzene
m-Xylene, benzylated
m-Xylenes
Xylene, m-
2,4-Xylene
Benzene, m-dimethyl-
1,3-Dimethylbenzene, benzylated
UNII-O9XS864HTE
Benzene, 1,3-dimethyl-, benzylated
NSC 61769
CCRIS 907
HSDB 135
EINECS 203-576-3
EINECS 272-684-0
AI3-08916
CHEMBL286727
CHEBI:28488
IVSZLXZYQVIEFR-UHFFFAOYSA-N
MFCD00008536
Xylol, Dimethylbenzene
DSSTox_CID_1446
DSSTox_RID_78091
DSSTox_GSID_26298
Naphtha Solvent from Coal Tar
1,3-Dimethylbenzene (m-Xylene)
Benzylated m-xylene
CAS-108-38-3
metaxylene
Xylene, mixed isomers
m-Xylene [UN1307] [Flammable liquid]
AC1L1PVL
bmse000554
Xylenes Reagent Grade ACS
AC1Q2QZ7
DSSTox_RID_76162
O9XS864HTE
DSSTox_GSID_21446
KSC492A9P
m-Xylene, analytical standard
BENZENE,1,3-DIMETHYL
m-Xylene, 99% 100ml
ACMC-1C123
WLN: 1R C1
m-Xylene, anhydrous, >=99%
DTXSID6026298
m-Xylene, for synthesis, 99%
CTK3J2097
KS-00000VPL
m-Xylene (1,3-Dimethylbenzene)
METHYL,(3-METHYLPHENYL)-
MolPort-003-926-319
LTBB002308
ZINC968281
m-Xylene, ReagentPlus(R), 99%
NSC61769
m-Xylene 10 microg/mL in Methanol
Tox21_200292
Tox21_202056
Tox21_303203
BDBM50008556
LS-459
NSC-61769
STL268867
m-Xylene 100 microg/mL in Methanol
AKOS000121123
MCULE-9376558510
RL00363
RTR-033016
TRA0080357
m-Xylene [UN1307] [Flammable liquid]
NCGC00091711-01
NCGC00091711-02
NCGC00091711-03
NCGC00257052-01
NCGC00257846-01
NCGC00259605-01
AN-22508
CJ-04648
KB-55124
LS-29889
m-Xylene, SAJ first grade, >=98.5%
OR000300
OR199715
OR213996
OR245566
ZB015547
CAS-1330-20-7
TR-033016
FT-0629041
S0648
m-Xylene, puriss. p.a., >=99.0% (GC)
C07208
28307-EP2280005A1
28307-EP2289884A1
28307-EP2301536A1
28307-EP2301538A1
28307-EP2301923A1
28307-EP2301930A1
28307-EP2309584A1
28307-EP2311455A1
28307-EP2314577A1
28307-EP2380568A1
I01-6934
J-503933
F1908-0174
Xylenes, mixture of isomers, ACS, 98.5% min. 500ml
m-Xylene, pharmaceutical secondary standard
traceable to USP
InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H
Xylene mixture (50.31% m-xylene, 26.9% o-xylene, 22.24% p-xylene)
META XYLENE
EC 203-576-3
Certified Reference Material

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
m-Xylene
Abelmoschus esculentus (L.) Moench Pod 3
Mangifera indica Fruit Pulp 6

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 4900 1738151
1 Acetylcholinesterase Homo sapiens 2 1738151
68 activating transcription factor 6 ATF6 Homo sapiens 0.2381 1159516
57 estrogen receptor 1 ESR1 Homo sapiens 1.3391 743075
57 estrogen receptor 1 ESR1 Homo sapiens 2.38134 743077
57 estrogen receptor 1 ESR1 Homo sapiens 21.8724 743075
57 estrogen receptor 1 ESR1 Homo sapiens 26.4751 743079
49 estrogen receptor 2 ESR2 Homo sapiens 0.559548 1259394
49 estrogen receptor 2 ESR2 Homo sapiens 59.2703 1259378
26 GLI family zinc finger 3 GLI3 Homo sapiens 15.3553 1259369
73 glucosylceramidase beta GBA Homo sapiens 39.8107 2101
60 intracellular N-acetyl muramidase; lysis from within e Enterobacteria phage T4 364 238119
61 Lysozyme(L99A) 364000 10.1021/jm0491187 15916423
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 74.978 651741
55 nuclear receptor subfamily 3 group C member 1 NR3C1 Homo sapiens 0.0025 588532
71 RAR related orphan receptor C RORC Homo sapiens 7.4978 651802
50 RAR-related orphan receptor gamma Rorc Mus musculus 0.003 1159521
51 retinoic acid receptor alpha RARA Homo sapiens 29.6126 1159555
51 retinoic acid receptor alpha RARA Homo sapiens 52.6594 1159552
54 retinoid X receptor alpha RXRA Homo sapiens 53.111 1159527
64 vitamin D receptor VDR Homo sapiens 61.6448 743223

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
3593850821717 CheMall CorporationSource URLSource DetailBG04138031Source Record URL
3596884451717 CheMall CorporationSource URLSource DetailBG06532624Source Record URL
3603063951717 CheMall CorporationSource URLSource DetailBG07147683Source Record URL
3603067561717 CheMall CorporationSource URLSource DetailBG07148044Source Record URL
329751711Sigma-AldrichSource URLSource Detail185566_SIGALDSource Record URL
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329770477Sigma-AldrichSource URLSource Detail95672_SIGALDSource Record URL
329823299Sigma-AldrichSource URLSource DetailPHR1313_SIALSource Record URL
329828212Sigma-AldrichSource URLSource DetailV000759_VETECSource Record URL
318318794Chem-Space.com DatabaseSource URLSource DetailCSC000239510Source Record URL
349997249Fisher ChemicalSource URLSource DetailO50794Source Record URL
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349997253Fisher ChemicalSource URLSource DetailX3S20Source Record URL
349997254Fisher ChemicalSource URLSource DetailX3S200Source Record URL
349997255Fisher ChemicalSource URLSource DetailX3S4Source Record URL
349997256Fisher ChemicalSource URLSource DetailX420Source Record URL
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349997258Fisher ChemicalSource URLSource DetailX51Source Record URL
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349997260Fisher ChemicalSource URLSource DetailX5200Source Record URL
349997261Fisher ChemicalSource URLSource DetailX54Source Record URL
349997262Fisher ChemicalSource URLSource DetailX5500Source Record URL
349997263Fisher ChemicalSource URLSource DetailX5FB115Source Record URL
349997264Fisher ChemicalSource URLSource DetailX5FB19Source Record URL
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349997266Fisher ChemicalSource URLSource DetailX5FB50Source Record URL
349997267Fisher ChemicalSource URLSource DetailX5P1GALSource Record URL
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174526108WutechSource URLSource DetailRL00363Source Record URL
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85090434MP BiomedicalsSource URLSource Detail158695Source Record URL
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162093311Chembase.cnSource URLSource Detail105083Source Record URL
87575990TCI (Tokyo Chemical Industry)Source URLSource DetailS0648Source Record URL
87577880TCI (Tokyo Chemical Industry)Source URLSource DetailX0013Source Record URL
152171328Vitas-M LaboratorySource URLSource DetailSTL268867Source Record URL
340511096LGC StandardsSource URLSource DetailDRE-C17945100Source Record URL
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340514174LGC StandardsSource URLSource DetailDRE-XA17945100MESource Record URL
104669546AKos Consulting & SolutionsSource URLSource DetailAKOS000121123Source Record URL
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335986514MolCoreSource URLSource DetailMC41550Source Record URL
355177747MuseChemSource URLSource DetailR062295Source Record URL
164812848Finetech Industry LimitedSource URLSource DetailFT-0629041Source Record URL
165252955MculeSource URLSource DetailMCULE-9376558510Source Record URL
318512251CambridgeChemSource URLSource DetailT13649Source Record URL
162275105AchemicaSource URLSource DetailACMC-1C123Source Record URL
57324603NovoSeekSource URLSource Detail7929Source Record URL
316430387abcr GmbHSource URLSource DetailAB172608Source Record URL
348541342Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0059493Source Record URL
103831127AAA ChemistrySource URLSource DetailAR-1J6926Source Record URL
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321908346AcadechemSource URLSource DetailACDS-021198Source Record URL
318465348Angene ChemicalSource URLSource DetailAGN-PC-00UNTTSource Record URL
315350147Life ChemicalsSource URLSource DetailF1908-0174Source Record URL
204366596TractusSource URLSource DetailRTR-033016Source Record URL
204940031TractusSource URLSource DetailTR-033016Source Record URL
252271660TractusSource URLSource DetailTRA0080357Source Record URL
329735699VladaChemSource URLSource DetailVL145055Source Record URL
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223490002A&J Pharmtech CO., LTD.Source URLSource DetailCJ-04648Source Record URL
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346440820King ScientificSource URLSource DetailKS-00000VPLSource Record URL
163808692King ScientificSource URLSource DetailKSC492A9PSource Record URL
91689388MolPortSource URLSource DetailMolPort-003-926-319Source Record URL
312342548BiosynthSource URLSource DetailJ-503933Source Record URL
126676644ChemMolSource URLSource Detail49415293Source Record URL
223654276AN PharmaTechSource URLSource DetailAN-22508Source Record URL
316963529ParchemSource URLSource Detail17814Source Record URL
255951616ZINCSource URLSource DetailZINC968281Source Record URL
162157896Nanjing KaimuboSource URLSource DetailKB-55124Source Record URL
346677422LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00163553Source Record URL
342424813Wubei-BiochemSource URLSource DetailWB057620SUSource Record URL
93619275ISpharmSource URLSource DetailI01-6934Source Record URL
310277350Glentham Life Sciences Ltd.Source URLSource DetailGK1312Source Record URL