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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL444480
CHEMBL444480
Compound Name THIODIGLYCOL
ChEMBL Synonyms THIODIGLYCOL
Max Phase 0
Trade Names
Molecular Formula C4H10O2S

Additional synonyms for CHEMBL444480 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCSCCO
Standard InChI InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2
Standard InChI Key YODZTKMDCQEPHD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL444480

Molecule Features

CHEMBL444480 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov THIODIGLYCOL
The Cochrane Collaboration THIODIGLYCOL

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
122.2 122.0402 -0.28 4 65.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.72 -.72 0 7 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL444480. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YODZTKMDCQEPHD-UHFFFAOYSA-N
PubChem SID: 144204966 SID: 144208025 SID: 170466604 SID: 26748846
Wikipedia Thiodiglycol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL444480



ACToR 111-48-8
ChEBI 75184
eMolecules 484840
EPA CompTox Dashboard DTXSID6026878
FDA SRS 9BW5T43J04
Human Metabolome Database HMDB42033
Mcule MCULE-5502656030
Metabolights MTBLC75184
Nikkaji J1.988G
NMRShiftDB 20097642
PubChem 5447
PubChem: Thomson Pharma 15146537
SureChEMBL SCHEMBL40132
ZINC ZINC000001693386

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