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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 2.8 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
- - 3.18 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
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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