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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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
Nikkaji J1.988G
NMRShiftDB 20097642
PubChem 5447
PubChem: Thomson Pharma 15146537
SureChEMBL SCHEMBL40132
ZINC ZINC01693386

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