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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28721
CHEMBL28721
Compound Name
ChEMBL Synonyms Meso-2,3-Dimercaptosuccinic Acid | 2,3-Dimercaptosuccinic Acid | Sodium Meso-2,3-Dimercaptosuccinate | 2,3-Dimercapto-Succinic Acid
Max Phase 0
Trade Names
Molecular Formula C4H6O4S2

Additional synonyms for CHEMBL28721 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(S)C(S)C(=O)O
Standard InChI InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H ...
Download InChI
Standard InChI Key ACTRVOBWPAIOHC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL28721

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
182.2 181.9708 -0.25 3 74.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.74 - 1.05 -3.7 0 10 0.45

Structural Alerts

There are 7 structural alerts for CHEMBL28721. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ACTRVOBWPAIOHC-UHFFFAOYSA-N
PubChem SID: 49640648 SID: 57260145

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28721



ACToR 304-55-2 2418-14-6
BindingDB 60868
Brenda 33856 93207
DrugBank DB14089
eMolecules 503394
Human Metabolome Database HMDB0014706
IBM Patent System 3BB32006D758BDC8DAED1D6570E702E7
KEGG Ligand C07598
Mcule MCULE-6206640169
Nikkaji J66.342E
PharmGKB PA451521
PubChem 9354
PubChem: Thomson Pharma 15219715
SureChEMBL SCHEMBL14942

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