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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2270068
CHEMBL2270068
Compound Name Omethoate
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H12NO4PS

Additional synonyms for CHEMBL2270068 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)CSP(=O)(OC)OC
Standard InChI InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,( ...
Download InChI
Standard InChI Key PZXOQEXFMJCDPG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2270068

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
213.2 213.0225 -0.55 5 99.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.74 -.74 0 12 0.62

Structural Alerts

There are 6 structural alerts for CHEMBL2270068. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B40 - OMETHOATE
ChemSpider ChemSpider:PZXOQEXFMJCDPG-UHFFFAOYSA-N
PubChem SID: 144211285

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2270068



ACToR 1113-02-6
Brenda 8509
ChEBI 38730
eMolecules 2725451
EPA CompTox Dashboard DTXSID4037580
FDA SRS 28U28EWE79
IBM Patent System 935FF637D33187D8CCC690DD07AA4A22
KEGG Ligand C18662
MolPort MolPort-005-933-985
Nikkaji J3.362F
PubChem 14210
PubChem: Thomson Pharma 16932424
SureChEMBL SCHEMBL63063
ZINC ZINC000002039915

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