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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3039600
CHEMBL3039600
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula CH4O3S

Additional synonyms for CHEMBL3039600 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)O
Standard InChI InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
Standard InChI Key AFVFQIVMOAPDHO-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3039600

Metabolites for CHEMBL3039600

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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
96.1 95.9881 -0.5 0 54.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.75 - -2.09 -5.58 0 5 0.41

Structural Alerts

There are 4 structural alerts for CHEMBL3039600. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AFVFQIVMOAPDHO-UHFFFAOYSA-N
PubChem SID: 144208271

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3039600



ACToR 115449-98-4 75-75-2
Brenda 175753
ChEBI 27376
ChemicalBook CB3433704
eMolecules 485810
EPA CompTox Dashboard DTXSID4026422
FDA SRS 12EH9M7279
Human Metabolome Database HMDB0240280
IBM Patent System D442DFD43D3DB7ACE54BD7B9CEFFAEAB
KEGG Ligand C11145
Mcule MCULE-6572487779
Metabolights MTBLC27376
MolPort MolPort-002-461-882
Nikkaji J1.465F
NMRShiftDB 19876
PDBe 03S
PubChem 6395 20271438
PubChem: Thomson Pharma 14891403
SureChEMBL SCHEMBL105

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