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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

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 2.8 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
- - 3.25 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
ChEBI 27417
eMolecules 480849
EPA CompTox Dashboard DTXSID2021868
FDA SRS 6WAC1O477V
Human Metabolome Database HMDB59924
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
SureChEMBL SCHEMBL771 SCHEMBL16653598
ZINC ZINC00968254

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