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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45005
CHEMBL45005
Compound Name O-XYLENE
ChEMBL Synonyms o-Xylene
Max Phase 0
Trade Names
Molecular Formula C8H10

Additional synonyms for CHEMBL45005 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1C
Standard InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
Standard InChI Key CTQNGGLPUBDAKN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45005

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
- - 3.18 3.18 1 8 0.48

Structural Alerts

There are no structural alerts for CHEMBL45005

Compound Cross References

ChemSpider ChemSpider:CTQNGGLPUBDAKN-UHFFFAOYSA-N
PubChem SID: 144207856 SID: 17389629 SID: 17389685
Wikipedia O-Xylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45005



ACToR 68411-84-7 95-47-6 1330-20-7
BindingDB 50008560
Brenda 36477 130571
ChEBI 28063
ChemicalBook CB1854693
eMolecules 495567
EPA CompTox Dashboard DTXSID3021807
FDA SRS Z2474E14QP
Human Metabolome Database HMDB0059851
IBM Patent System 56560EBB18882D4F8BEEC452961E256E
KEGG Ligand C07212
Mcule MCULE-2208963094
MolPort MolPort-016-899-217
Nikkaji J3.563G
NMRShiftDB 10008608
PDBe OXE
PubChem 7237
PubChem: Thomson Pharma 14793685
SureChEMBL SCHEMBL772
ZINC ZINC000000968282

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