ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455341
CHEMBL455341
Compound Name
ChEMBL Synonyms S-Lost
Max Phase 0
Trade Names
Molecular Formula C4H8Cl2S

Additional synonyms for CHEMBL455341 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClCCSCCCl
Standard InChI InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
Standard InChI Key QKSKPIVNLNLAAV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL455341

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
159.1 157.9724 2.13 4 25.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.14 2.14 0 7 0.46

Structural Alerts

There are 12 structural alerts for CHEMBL455341. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QKSKPIVNLNLAAV-UHFFFAOYSA-N
Wikipedia Sulfur_mustard

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455341



ACToR 172672-70-7 505-60-2
Atlas bis-(2-chloroethyl) sulfide
Brenda 175997
ChEBI 25434
EPA CompTox Dashboard DTXSID0037100
FDA SRS T8KEC9FH9P
IBM Patent System A766D1EEDE4CBBE09242FD2019CF81E4
KEGG Ligand C19164
Nikkaji J1.571G
PubChem 10461
PubChem: Thomson Pharma 15146972
SureChEMBL SCHEMBL43809
ZINC ZINC000002020032

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