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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL283521
CHEMBL283521
Compound Name
ChEMBL Synonyms Indan-1,3-Dione
Max Phase 0
Trade Names
Molecular Formula C9H6O2

Additional synonyms for CHEMBL283521 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CC(=O)c2ccccc12
Standard InChI InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
Standard InChI Key UHKAJLSKXBADFT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL283521

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
146.1 146.0368 1.32 0 34.14 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.95 - 1.13 1.12 1 11 0.52

Structural Alerts

There are 3 structural alerts for CHEMBL283521. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UHKAJLSKXBADFT-UHFFFAOYSA-N
Wikipedia 1,3-Indandione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL283521



ACToR 606-23-5
Brenda 67850
ChEBI 78877
eMolecules 510446
EPA CompTox Dashboard DTXSID2060547
FDA SRS 4DJN7YG35G
IBM Patent System 1829308DBAFE8920B65AEB435F304746
Mcule MCULE-5655100749
MolPort MolPort-000-156-426
Nikkaji J7.003C
NMRShiftDB 10008636
PubChem 11815
PubChem: Thomson Pharma 15297394
SureChEMBL SCHEMBL88188
ZINC ZINC000100012329

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