o-Xylene

  • GreenMolBD CID : 30
  • Molecular Formula : C8H10
  • Molecular Weight : 106.168
  • Exact Molecular Mass : 106.078
  • IUPAC Name : 1,2-xylene
  • InChI : InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
  • InChI Key : CTQNGGLPUBDAKN-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=CC=C1C
  • Isomeric SMILES : Cc1ccccc1C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as o-xylenes. These 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. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Unsaturated hydrocarbons;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

O-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
2.414791 0.46 -4.447 -9.26115 0.36717 4.814

4. Compound Reactivity

DLP nRFG nLMR
8 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 1.41241 12167.1 0.208249 Mild Strong Mild Non-Degradable 0.0191285 4.46803

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
O-XYLENE
1,2-Dimethylbenzene
Ortho-Xylene
1,2-Xylene
o-Xylol
o-Methyltoluene
95-47-6
o-Dimethylbenzene
2-Xylene
3,4-Xylene
Benzene, 1,2-dimethyl-
o-Xylenes
1,2-Dimethylbenzol
Xylene, o-
Benzene, o-dimethyl-
NSC 60920
CCRIS 905
UNII-Z2474E14QP
HSDB 134
Benzene, dimethyl-, chloromethylated
EINECS 202-422-2
BENZENE,1,2-DIMETHYL
CHEMBL45005
AI3-08197
CHEBI:28063
CTQNGGLPUBDAKN-UHFFFAOYSA-N
ortho-dimethylbenzene
MFCD00008519
SBB040816
OXE
1,2-Dimethylbenzene (o-Xylene)
orthoxylene
dimethyl benzene
dimethyl-benzene
2-Methyltoluene
O-XYLENE-ALPHA,ALPHA,ALPHA,ALPHA',ALPHA',ALPHA'-D6
m,p-Xylene
Xylenes ACS
Xylene, o-isomer
o-Xylene, HPLC Grade
AC1L1OBD
Xylene mixture of isomers
DSSTox_CID_1807
ACMC-209rz0
bmse000526
o-XYLENE- D10
DSSTox_RID_76340
o-Xylene, anhydrous, 97%
DSSTox_GSID_21807
KSC174O2H
o-Xylene, analytical standard
o-Xylene, 99% 100ml
o-Xylene, for HPLC, 98%
WLN: 1R B1
DTXSID3021807
o-Xylene, for synthesis, 98%
CTK0H4723
o-Xylene (1,2-Dimethylbenzene)
188l
METHYL,(2-METHYLPHENYL)-
MolPort-016-899-217
o-Xylene, Spectrophotometric Grade
Z2474E14QP
ZINC968282
KS-00000W4L
NSC60920
o-Xylene 10 microg/mL in Methanol
Tox21_200658
ANW-40522
BDBM50008560
NSC-60920
STL264206
o-Xylene 100 microg/mL in Methanol
AKOS000269058
o-Xylene, reagent grade, >=98.0%
LS-1976
MCULE-2208963094
RTR-033017
CAS-95-47-6
KS-00000V35
NCGC00091662-01
NCGC00091662-02
NCGC00091662-03
NCGC00258212-01
o-Xylene [UN1307] [Flammable liquid]
o-Xylene, spectrophotometric grade, 98%
68411-84-7
AN-24318
AN-49093
OR000301
OR245567
OR248479
OR380402
OR380403
ZB015548
o-Xylene [UN1307] [Flammable liquid]
o-Xylene, SAJ special grade, >=98.5%
TR-004510
TR-033017
849-EP2269975A2
849-EP2269977A2
849-EP2269986A1
849-EP2269988A2
849-EP2269989A1
849-EP2269990A1
849-EP2269993A1
849-EP2269997A2
849-EP2270113A1
849-EP2270114A1
849-EP2272516A2
849-EP2272537A2
849-EP2272813A2
849-EP2272822A1
849-EP2272830A1
849-EP2272832A1
849-EP2272841A1
849-EP2272849A1
849-EP2272935A1
849-EP2274983A1
849-EP2275105A1
849-EP2275395A2
849-EP2275403A1
849-EP2275404A1
849-EP2275407A1
849-EP2275409A1
849-EP2275410A1
849-EP2275411A2
849-EP2275414A1
849-EP2275415A2
849-EP2275427A1
849-EP2275469A1
849-EP2277848A1
849-EP2277858A1
849-EP2277865A1
849-EP2277871A1
849-EP2277878A1
849-EP2279750A1
849-EP2280000A1
849-EP2280001A1
849-EP2280005A1
849-EP2280009A1
849-EP2280011A1
849-EP2281810A1
849-EP2281812A1
849-EP2281816A1
849-EP2281818A1
849-EP2281821A1
849-EP2284159A1
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849-EP2284174A1
849-EP2284920A1
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849-EP2287141A1
849-EP2287152A2
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849-EP2287167A1
849-EP2287940A1
849-EP2289509A2
849-EP2289868A1
849-EP2289876A1
849-EP2289884A1
849-EP2289887A2
849-EP2289888A2
849-EP2289896A1
849-EP2289965A1
849-EP2292227A2
849-EP2292586A2
849-EP2292592A1
849-EP2292593A2
849-EP2292597A1
849-EP2292599A1
849-EP2292606A1
849-EP2292609A1
849-EP2292612A2
849-EP2292624A1
849-EP2295406A1
849-EP2295409A1
849-EP2295412A1
849-EP2295413A1
849-EP2295414A1
849-EP2295421A1
849-EP2295425A1
849-EP2295426A1
849-EP2295427A1
849-EP2295433A2
849-EP2295437A1
849-EP2295438A1
849-EP2298731A1
849-EP2298744A2
849-EP2298747A1
849-EP2298750A1
849-EP2298756A1
849-EP2298763A1
849-EP2298766A1
849-EP2298767A1
849-EP2298768A1
849-EP2298770A1
849-EP2298775A1
849-EP2298777A2
849-EP2298828A1
849-EP2301922A1
849-EP2301924A1
849-EP2301925A1
849-EP2301928A1
849-EP2301934A1
849-EP2301936A1
849-EP2301983A1
849-EP2305625A1
849-EP2305640A2
849-EP2305641A1
849-EP2305642A2
849-EP2305649A1
849-EP2305651A1
849-EP2305655A2
849-EP2305658A1
849-EP2305667A2
849-EP2305668A1
849-EP2305672A1
849-EP2305676A1
849-EP2305677A1
849-EP2305685A1
849-EP2305686A1
849-EP2308471A1
849-EP2308562A2
849-EP2308838A1
849-EP2308840A1
849-EP2308844A2
849-EP2308845A2
849-EP2308846A2
849-EP2308849A1
849-EP2308850A1
849-EP2308853A1
849-EP2308854A1
849-EP2308857A1
849-EP2308858A1
849-EP2308869A1
849-EP2308877A1
849-EP2308926A1
849-EP2309564A1
849-EP2311801A1
849-EP2311802A1
849-EP2311803A1
849-EP2311804A2
849-EP2311808A1
849-EP2311810A1
849-EP2311813A1
849-EP2311815A1
849-EP2311816A1
849-EP2311817A1
849-EP2311826A2
849-EP2311829A1
849-EP2311830A1
849-EP2314558A1
849-EP2314579A1
849-EP2314583A1
849-EP2314584A1
849-EP2314586A1
849-EP2314587A1
849-EP2315502A1
849-EP2316832A1
849-EP2316833A1
849-EP2316836A1
849-EP2371795A1
849-EP2371797A1
849-EP2371798A1
849-EP2371800A1
849-EP2371804A1
849-EP2371805A1
849-EP2371810A1
849-EP2371814A1
849-EP2371831A1
849-EP2374783A1
849-EP2374895A1
849-EP2377841A1
849-EP2377845A1
849-EP2377847A1
849-EP2380568A1
849-EP2380873A1
FT-0645147
FT-0688168
S0650
ST50214390
o-Xylene, puriss. p.a., >=99.0% (GC)
C07212
o-Xylene, secondary standard traceable to NIST
15074-EP2272813A2
15074-EP2275395A2
15074-EP2316832A1
15074-EP2316833A1
15074-EP2380867A1
15075-EP2272813A2
15075-EP2275395A2
15075-EP2316832A1
15075-EP2316833A1
28308-EP2272813A2
28308-EP2275395A2
28308-EP2280005A1
28308-EP2289884A1
28308-EP2298738A1
28308-EP2305625A1
28308-EP2309584A1
28308-EP2314577A1
28308-EP2371831A1
28308-EP2380568A1
77824-EP2272846A1
77824-EP2275422A1
77824-EP2277868A1
77824-EP2277869A1
77824-EP2277870A1
77824-EP2292608A1
77824-EP2295436A1
77824-EP2298076A1
77824-EP2298077A1
77824-EP2298749A1
77824-EP2298762A2
77824-EP2298769A1
77824-EP2301353A1
77824-EP2305031A1
77824-EP2305034A1
77824-EP2305035A1
77824-EP2308866A1
77824-EP2371823A1
77824-EP2374791A1
I01-4412
I01-8965
F1908-0112
InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H
Xy
ORTHO XYLENE
EC 202-422-2
o-Xylene, Pharmaceutical Secondary Standard
Certified Reference Material

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
o-Xylene
Abelmoschus esculentus (L.) Moench Pod 3
Mangifera indica Fruit Pulp; Fruit 6 , 7
Tamarindus indica Fruit 9

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 188L,3E0X 4900 1738151
1 Acetylcholinesterase Homo sapiens 188L,3E0X 10 1738151
56 androgen receptor AR Homo sapiens 25.1792 743035
52 C-X-C motif chemokine ligand 8 CXCL8 Homo sapiens 74.978 651758
26 GLI family zinc finger 3 GLI3 Homo sapiens 2.4957 1259369
60 intracellular N-acetyl muramidase; lysis from within e Enterobacteria phage T4 470 238119
61 Lysozyme(L99A) 188L,3E0X 470000 10.1021/jm0491187 15916423
72 peroxisome proliferator activated receptor gamma PPARG Homo sapiens 63.0957 588537
32 thyroid stimulating hormone receptor TSHR Homo sapiens 12.5893 926
32 thyroid stimulating hormone receptor TSHR Homo sapiens 12.5893 938

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
346439813King ScientificSource URLSource DetailKS-00000V35Source Record URL
346438157King ScientificSource URLSource DetailKS-00000W4LSource Record URL
163802456King ScientificSource URLSource DetailKSC174O2HSource Record URL
7889634SMIDSource URLSource DetailOXESource Record URL
310281775Glentham Life Sciences Ltd.Source URLSource DetailGL9542Source Record URL
349997196Fisher ChemicalSource URLSource DetailO50814Source Record URL
126657087ChemMolSource URLSource Detail44001971Source Record URL
126678472ChemMolSource URLSource Detail49417121Source Record URL
126691143ChemMolSource URLSource Detail49429793Source Record URL
241174999ChemMolSource URLSource Detail99184103Source Record URL
160966183Chembase.cnSource URLSource Detail2734Source Record URL
57648373Sigma-AldrichSource URLSource Detail294780_SIALSource Record URL
329753378Sigma-AldrichSource URLSource Detail295884_SIGALDSource Record URL
57648866Sigma-AldrichSource URLSource Detail335649_SIALSource Record URL
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329830774Sigma-AldrichSource URLSource DetailX1040_SIGALDSource Record URL
163303500ChemTikSource URLSource DetailCTK0H4723Source Record URL
342425070Wubei-BiochemSource URLSource DetailWB050388SUSource Record URL
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316398231abcr GmbHSource URLSource DetailAB120051Source Record URL
347706157abcr GmbHSource URLSource DetailAB153572Source Record URL
316439346abcr GmbHSource URLSource DetailAB204200Source Record URL
316441278abcr GmbHSource URLSource DetailAB207244Source Record URL
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204362372TractusSource URLSource DetailRTR-033017Source Record URL
204362371TractusSource URLSource DetailTR-004510Source Record URL
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223686002AN PharmaTechSource URLSource DetailAN-24318Source Record URL
223657916AN PharmaTechSource URLSource DetailAN-49093Source Record URL
134956207MolPortSource URLSource DetailMolPort-016-899-217Source Record URL
104314374ABI ChemSource URLSource DetailAC1L1OBDSource Record URL
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336303921Angene ChemicalSource URLSource DetailAGN-PC-0WAIZ2Source Record URL
160808023AnwardSource URLSource DetailANW-40522Source Record URL
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223469617A&J Pharmtech CO., LTD.Source URLSource DetailZB015548Source Record URL
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312597775Oakwood ProductsSource URLSource Detail094836Source Record URL
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329735698VladaChemSource URLSource DetailVL145054Source Record URL
165375719MculeSource URLSource DetailMCULE-2208963094Source Record URL
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