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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1450607
CHEMBL1450607
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H3Cl3O3

Additional synonyms for CHEMBL1450607 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1OC(=O)C(=C1C(Cl)Cl)Cl
Standard InChI InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H
Standard InChI Key WNTRMRXAGJOLCU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1450607

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
217.4 215.9148 1.16 1 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.64 - -1.1 -1.13 0 11 0.53

Structural Alerts

There are 11 structural alerts for CHEMBL1450607. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WNTRMRXAGJOLCU-UHFFFAOYSA-N
PubChem SID: 144208407 SID: 17389982

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1450607



ACToR 124054-17-7 77439-76-0
ChEBI 82299
eMolecules 31229784
EPA CompTox Dashboard DTXSID6020276
IBM Patent System 61465CDD45A49E15467A306E1EDE3926
KEGG Ligand C19205
MolPort MolPort-003-824-187
Nikkaji J75.482J
NMRShiftDB 20133649
PubChem 53665
PubChem: Thomson Pharma 16009417
SureChEMBL SCHEMBL2143796

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