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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1894994
CHEMBL1894994
Compound Name ETHOPROPHOS
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H19O2PS2

Additional synonyms for CHEMBL1894994 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCSP(=O)(OCC)SCCC
Standard InChI InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1- ...
Download InChI
Standard InChI Key VJYFKVYYMZPMAB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1894994

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
242.4 242.0564 4.42 8 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.39 3.39 0 13 0.59

Structural Alerts

There are 4 structural alerts for CHEMBL1894994. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B22 - ETHOPROPHOS
ChemSpider ChemSpider:VJYFKVYYMZPMAB-UHFFFAOYSA-N
PubChem SID: 144214043 SID: 26757175

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1894994



ACToR 13194-48-4
ChEBI 38665
eMolecules 509481
EPA CompTox Dashboard DTXSID4032611
FDA SRS 765Y5683OQ
IBM Patent System C8138E3D8E5235BB8C23E46E5EE9587B
KEGG Ligand C18687
LINCS LSM-2169
MolPort MolPort-003-665-460
Nikkaji J8.092F
PubChem 3289
PubChem: Thomson Pharma 15196491
SureChEMBL SCHEMBL22610
ZINC ZINC000002019782

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