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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1321154
CHEMBL1321154
Compound Name ROXARSONE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H6AsNO6

Additional synonyms for CHEMBL1321154 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O
Standard InChI InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3, ...
Download InChI
Standard InChI Key XMVJITFPVVRMHC-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1321154

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
263 262.9411 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


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

Structural Alerts

There are no structural alerts for CHEMBL1321154

Compound Cross References

ChemSpider ChemSpider:XMVJITFPVVRMHC-UHFFFAOYSA-N
PubChem SID: 11112265 SID: 124882145 SID: 144203953 SID: 144208663 SID: 144213159 SID: 170465666 SID: 26748242 SID: 56463154

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1321154



ACToR 121-19-7
Brenda 206458
ChEBI 35817
ChemicalBook CB4318736
eMolecules 511749
EPA CompTox Dashboard DTXSID9020956
FDA SRS H5GU9YQL7L
Human Metabolome Database HMDB0033205
LINCS LSM-5383
MolPort MolPort-001-783-084
NMRShiftDB 20199644
PubChem 5104
PubChem: Thomson Pharma 14848087
SureChEMBL SCHEMBL158026

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