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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

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

Structural Alerts

There are no structural alerts for CHEMBL453716

Compound Cross References

ChemSpider ChemSpider:RYHBNJHYFVUHQT-UHFFFAOYSA-N
PubChem SID: 144208169
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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