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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31561
CHEMBL31561
Compound Name P-XYLENE
ChEMBL Synonyms PARA-XYLENE
Max Phase 0
Trade Names
Molecular Formula C8H10

Additional synonyms for CHEMBL31561 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(C)cc1
Standard InChI InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
Standard InChI Key URLKBWYHVLBVBO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL31561

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
- - 3.25 3.25 1 8 0.48

Structural Alerts

There are no structural alerts for CHEMBL31561

Compound Cross References

ChemSpider ChemSpider:URLKBWYHVLBVBO-UHFFFAOYSA-N
PubChem SID: 144208311 SID: 17389610
Wikipedia P-Xylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31561



ACToR 68650-36-2 68411-39-2 106-42-3
BindingDB 50008567
Brenda 49336 152198
ChEBI 27417
ChemicalBook CB2136488
eMolecules 480849
EPA CompTox Dashboard DTXSID2021868
FDA SRS 6WAC1O477V
Human Metabolome Database HMDB0059924
IBM Patent System 027B10A57134C7160082F431716CF55A
KEGG Ligand C06756
Mcule MCULE-3769448716
MolPort MolPort-001-783-900
Nikkaji J3.609I
NMRShiftDB 10008610
PDBe PXY
PubChem 7809
PubChem: Thomson Pharma 15321156
Rhea 27417
SureChEMBL SCHEMBL771 SCHEMBL16653598
ZINC ZINC000000968254

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