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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1221925
CHEMBL1221925
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H6O4

Additional synonyms for CHEMBL1221925 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1(O)C(=O)c2ccccc2C1=O
Standard InChI InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-1 ...
Download InChI
Standard InChI Key FEMOMIGRRWSMCU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1221925

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
178.1 178.0266 -0.25 0 74.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.47 - .35 .31 1 13 0.42

Structural Alerts

There are 6 structural alerts for CHEMBL1221925. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FEMOMIGRRWSMCU-UHFFFAOYSA-N
PubChem SID: 144207903 SID: 17388857 SID: 85147162
Wikipedia Ninhydrin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1221925



ACToR 485-47-2
BindingDB 50324901
Brenda 117387 9232
ChEBI 86374
ChemicalBook CB1337916
eMolecules 482794
EPA CompTox Dashboard DTXSID7025716
FDA SRS HCL6S9K23A
IBM Patent System CB801786940B0681F54BB136F95B05A4
Mcule MCULE-8190517984
Metabolights MTBLC86374
MolPort MolPort-002-848-806
Nikkaji J6.001A
NMRShiftDB 20097607
PubChem 10236
PubChem: Thomson Pharma 15195123
SureChEMBL SCHEMBL17986
ZINC ZINC000000388306

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