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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453716
CHEMBL453716
Compound Name DIOXANE
ChEMBL Synonyms 1,4-Dioxane
Max Phase 0
Trade Names
Molecular Formula C4H8O2

Additional synonyms for CHEMBL453716 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1COCCO1
Standard InChI InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
Standard InChI Key RYHBNJHYFVUHQT-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL453716

Alternate Forms of Compound in ChEMBL


CHEMBL453716

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
88.1 88.0524 -0.26 0 18.46 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.26 -.26 0 6 0.41

Compound Cross References

ChemSpider ChemSpider:RYHBNJHYFVUHQT-UHFFFAOYSA-N
Wikipedia 1,4-Dioxane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453716



ACToR 123-91-1
ChEBI 47032
DrugBank DB03316
eMolecules 483565
EPA CompTox Dashboard DTXSID4020533
FDA SRS J8A3S10O7S
IBM Patent System 5FDB7AA3DB7D40E9393D6AFF82C5BE44
KEGG Ligand C14440
LINCS LSM-37087
Mcule MCULE-5088019198
MolPort MolPort-001-785-778
Nikkaji J2.502J
NMRShiftDB 10016061
PDBe DIO
PubChem 31275
PubChem: Thomson Pharma 15146328
SureChEMBL SCHEMBL284
ZINC ZINC01648204

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