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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

Structural Alerts

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

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
- 4.09 8.08 8.08 0 10 0.61

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
ChEBI 34520
DSSTox DTXSID8023846
eMolecules 502047
IBM Patent System A365F58B27E42F3821BD3834CEF4A90A
KEGG Ligand C14426
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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