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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2133249
CHEMBL2133249
Compound Name ACEPHATE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H10NO3PS

Additional synonyms for CHEMBL2133249 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COP(=O)(NC(=O)C)SC
Standard InChI InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
Standard InChI Key YASYVMFAVPKPKE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2133249

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
183.2 183.0119 -0.28 3 90.51 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11 - -.85 -.85 0 10 0.61

Structural Alerts

There are 5 structural alerts for CHEMBL2133249. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B1 - ACEPHATE
ChemSpider ChemSpider:YASYVMFAVPKPKE-UHFFFAOYSA-N
PubChem SID: 144209402 SID: 144211191 SID: 93576727

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2133249



ACToR 30560-19-1 115096-11-2
Brenda 33330
ChEBI 34520
eMolecules 502047
EPA CompTox Dashboard DTXSID8023846
IBM Patent System A365F58B27E42F3821BD3834CEF4A90A
KEGG Ligand C14426
MolPort MolPort-003-665-454
Nikkaji J4.532B
PubChem 1982
PubChem: Thomson Pharma 15165233
SureChEMBL SCHEMBL27847

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