ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL286727
CHEMBL286727
Compound Name M-XYLENE
ChEMBL Synonyms m-Xylene
Max Phase 0
Trade Names
Molecular Formula C8H10

Additional synonyms for CHEMBL286727 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(C)c1
Standard InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
Standard InChI Key IVSZLXZYQVIEFR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL286727

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
106.2 106.0783 2.3 0 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.27 3.27 1 8 0.48

Structural Alerts

There are no structural alerts for CHEMBL286727

Compound Cross References

ChemSpider ChemSpider:IVSZLXZYQVIEFR-UHFFFAOYSA-N
PubChem SID: 144207490 SID: 144209254 SID: 144213520 SID: 17388890
Wikipedia M-Xylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL286727



ACToR 108-38-3 68908-87-2
BindingDB 50008556
Brenda 59442 50341
ChEBI 28488
ChemicalBook CB4852746
eMolecules 486455
EPA CompTox Dashboard DTXSID6026298
FDA SRS O9XS864HTE
Human Metabolome Database HMDB0059810
IBM Patent System 9BA1336E33B874E9A467D2783CD24BD6
KEGG Ligand C07208
Mcule MCULE-9376558510
MolPort MolPort-003-926-319
Nikkaji J2.421J
NMRShiftDB 10008609
PDBe 8VH
PubChem 7929
PubChem: Thomson Pharma 14867176
Rhea 28488
SureChEMBL SCHEMBL28189
ZINC ZINC000000968281

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IVSZLXZYQVIEFR-UHFFFAOYSA-N spacer
spacer