ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1893617
CHEMBL1893617
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H29NO4S

Additional synonyms for CHEMBL1893617 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N.CCCCCCCCCCCCOS(=O)(=O)O
Standard InChI InChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13, ...
Download InChI
Standard InChI Key BTBJBAZGXNKLQC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1893617

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
283.4 283.1817 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


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

Structural Alerts

There are no structural alerts for CHEMBL1893617

Compound Cross References

ChemSpider ChemSpider:BTBJBAZGXNKLQC-UHFFFAOYSA-N
PubChem SID: 144209759 SID: 26757842

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1893617



ACToR 2235-54-3 142-32-5
eMolecules 477499 13732115
EPA CompTox Dashboard DTXSID2027462
FDA SRS Q7AO2R1M0B
PubChem 15610387 16700
SureChEMBL SCHEMBL23132

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