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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1413786
CHEMBL1413786
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H12Cl3O4P

Additional synonyms for CHEMBL1413786 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClCCOP(=O)(OCCCl)OCCCl
Standard InChI InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H ...
Download InChI
Standard InChI Key HQUQLFOMPYWACS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1413786

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
285.5 283.9539 2.86 9 44.76 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.47 1.47 0 14 0.48

Structural Alerts

There are 13 structural alerts for CHEMBL1413786. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HQUQLFOMPYWACS-UHFFFAOYSA-N
PubChem SID: 144208452 SID: 144210394 SID: 17389691

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1413786



ACToR 68411-66-5 115-96-8 29716-44-7
ChEBI 35037
ChemicalBook CB4731557
eMolecules 479444
EPA CompTox Dashboard DTXSID5021411
FDA SRS 32IVO568B0
IBM Patent System F3DA110FADF4402290D307A56C767764
KEGG Ligand C14445
MolPort MolPort-002-042-867
Nikkaji J4.095I
NMRShiftDB 20097634
PubChem 8295
PubChem: Thomson Pharma 16121964
SureChEMBL SCHEMBL26896
ZINC ZINC000001666648

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