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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185084
CHEMBL3185084
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19Cl3O8

Additional synonyms for CHEMBL3185084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H] ...
Download SMILES
Standard InChI InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9 ...
Download InChI
Standard InChI Key BAQAVOSOZGMPRM-QBMZZYIRSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185084

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
397.6 396.0146 -1.66 5 128.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.52 - .23 .23 0 23 0.35

Structural Alerts

There are 10 structural alerts for CHEMBL3185084. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BAQAVOSOZGMPRM-QBMZZYIRSA-N
PubChem SID: 144208950 SID: 170466823

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185084



ACToR 56038-13-2
ChEBI 32159
ChemicalBook CB9363034
eMolecules 10144831
EPA CompTox Dashboard DTXSID1040245
FDA SRS 96K6UQ3ZD4
IBM Patent System 2E0672740398DB942716C8F3E458B506
KEGG Ligand C12285
MolPort MolPort-000-006-555
Nikkaji J247.962A
PDBe 40J
PubChem 71485
PubChem: Thomson Pharma 14830343
SureChEMBL SCHEMBL3686
ZINC ZINC000004654665

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