ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1232545
CHEMBL1232545
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H18N2O4S

Additional synonyms for CHEMBL1232545 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCN1CCN(CCS(=O)(=O)O)CC1
Standard InChI InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h ...
Download InChI
Standard InChI Key JKMHFZQWWAIEOD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1232545

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
238.3 238.0987 -1.52 5 81.08 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.73 7.29 -3.11 -5.89 0 15 0.57

Structural Alerts

There are 4 structural alerts for CHEMBL1232545. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JKMHFZQWWAIEOD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1232545



ACToR 7365-45-9
Brenda 9180 94175 44219
ChEBI 46755 42334
ChemicalBook CB5408557
eMolecules 516116 10178720
EPA CompTox Dashboard DTXSID5040382
FDA SRS RWW266YE9I
Human Metabolome Database HMDB0062295
IBM Patent System 92D8E32A3CCD3425BBC2631431421BEA
Mcule MCULE-7803353362
MolPort MolPort-003-935-593
Nikkaji J29.038F
PDBe EPE
PubChem 23831 23830 3275884
PubChem: Thomson Pharma 14823107
SureChEMBL SCHEMBL2417
ZINC ZINC000019203136

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