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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1879701
CHEMBL1879701
Compound Name CHLORETHOXYFOS
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H11Cl4O3PS

Additional synonyms for CHEMBL1879701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h ...
Download InChI
Standard InChI Key XFDJMIHUAHSGKG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1879701

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
336 333.8921 4.24 6 27.69 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.59 4.59 0 15 0.54

Structural Alerts

There are 15 structural alerts for CHEMBL1879701. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B6 - CHLORETHOXYFOS
ChemSpider ChemSpider:XFDJMIHUAHSGKG-UHFFFAOYSA-N
PubChem SID: 144211213 SID: 26757137

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1879701



ACToR 54593-83-8 104559-35-5
ChEBI 38590
eMolecules 32231700
EPA CompTox Dashboard DTXSID2032344
IBM Patent System 1E0030C64615D6DE2CEA0F49BD30F7B9
KEGG Ligand C18677
Nikkaji J652.166E
PubChem 91655
PubChem: Thomson Pharma 14753447
SureChEMBL SCHEMBL117108

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