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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL395653
CHEMBL395653
Compound Name ACENAPHTHOQUINONE
ChEMBL Synonyms Acenaphthoquinone | Acenaphthequinone | Acenaphthenequinone | Acenaphthylene-1,2-Dione
Max Phase 0
Trade Names
Molecular Formula C12H6O2

Additional synonyms for CHEMBL395653 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1C(=O)c2cccc3cccc1c23
Standard InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1 ...
Download InChI
Standard InChI Key AFPRJLBZLPBTPZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL395653

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
182.2 182.0368 2.2 0 34.14 -


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
- - 1.78 1.78 2 14 0.59

Structural Alerts

There are 4 structural alerts for CHEMBL395653. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AFPRJLBZLPBTPZ-UHFFFAOYSA-N
PubChem SID: 144210145 SID: 22404912
Wikipedia Acenaphthoquinone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL395653



ACToR 82-86-0 131213-20-2
BindingDB 22853
Brenda 6475 105343
ChEBI 15342
eMolecules 474254
EPA CompTox Dashboard DTXSID7049429
FDA SRS 3950D6UEIQ
IBM Patent System 4674D0F45EEECA60954550D1F3B6A9F0
KEGG Ligand C02807
Mcule MCULE-7392537942
MolPort MolPort-000-883-921
Nikkaji J192.605E
NMRShiftDB 20142614
PDBe ANQ
PubChem 6724
PubChem: Thomson Pharma 14794119
SureChEMBL SCHEMBL141538
ZINC ZINC000001529526

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