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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1315891
CHEMBL1315891
Compound Name OXDEMETONMETHYL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H15O4PS2

Additional synonyms for CHEMBL1315891 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[S+]([O-])CCSP(=O)(OC)OC
Standard InChI InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1- ...
Download InChI
Standard InChI Key PMCVMORKVPSKHZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1315891

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
246.3 246.0149 0.24 7 106.92 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.36 -.36 0 13 0.6

Structural Alerts

There are 11 structural alerts for CHEMBL1315891. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PMCVMORKVPSKHZ-UHFFFAOYSA-N
PubChem SID: 26747705 SID: 26753683

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1315891



ACToR 301-12-2
Brenda 28328
ChEBI 38735
eMolecules 31229966
EPA CompTox Dashboard DTXSID8025541
IBM Patent System 8C56027C491E1568BF55AFD358373D45
KEGG Ligand C18664
Nikkaji J1.515F
PubChem 4618
PubChem: Thomson Pharma 15221087
SureChEMBL SCHEMBL117754

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