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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL194399
CHEMBL194399
Compound Name ENDOSULFAN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H6Cl6O3S

Additional synonyms for CHEMBL194399 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl
Standard InChI InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7( ...
Download InChI
Standard InChI Key RDYMFSUJUZBWLH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL194399

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
406.9 403.8169 3.69 0 35.53 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.83 3.83 0 19 0.58

Structural Alerts

There are 14 structural alerts for CHEMBL194399. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A2 - GABA-GATED CHLORIDE CHANNEL ANTAGONISTS
A22A - CYCLODIENE ORGANOCHLORINES
A22A2 - ENDOSULFAN
ChemSpider ChemSpider:RDYMFSUJUZBWLH-UHFFFAOYSA-N
PubChem SID: 144209563 SID: 144210974 SID: 17389901 SID: 26747371

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL194399



ACToR 115-29-7
BindingDB 50240986
Brenda 69461
ChEBI 4791
EPA CompTox Dashboard DTXSID1020560
IBM Patent System 9023075AA5B2039E5FA02EBA0D9EB8EC
KEGG Ligand C11090
Nikkaji J2.897E
PubChem 3224
PubChem: Thomson Pharma 15475730
SureChEMBL SCHEMBL21377

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