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ChEMBL Statistics
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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 2.8 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
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
SureChEMBL SCHEMBL28189
ZINC ZINC000000968281

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