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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL395653
CHEMBL395653
Compound Name ACENAPHTHOQUINONE
ChEMBL Synonyms Acenaphthequinone | Acenaphthoquinone | Acenaphthylene-1,2-Dione | Acenaphthenequinone
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

Structural Alerts

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

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

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
BindinDB 22853
ChEBI 15342
eMolecules 474254
FDA SRS 3950D6UEIQ
IBM Patent System 4674D0F45EEECA60954550D1F3B6A9F0
IBM Patents US7060205 US20080121870 US4056548 US20100165284 EP0406921A3 US20030218857 WO2000035974A1 US4568405 US3996257 US20080146548 US20080118774 EP0362644B1 US4031271 US20050222354 EP1388870A1 US6274746 US6807049 WO2009123968A1 US20030112577 US7648553 WO2001021586A1 EP0362644A1 EP1030324B1 US20100207513 EP2012178A1 EP0302526A2 US20100086434 EP1454330B1 EP1932851A1 US20100067112 US20050030703 EP1216229A1 US5026590 EP0219857A2 EP0054218A1 WO2005098538A2 US3931106 US20100280142 EP2221839A2 EP1434243B1 US20040147771 WO2003030845A1 EP0209658A2 EP2221840A2 US3993549 US20020105777 US4600679 US6310153 US20020039274 US4205018 WO1998059108A2 EP0490817A1 EP1141049B1 EP0287019A2 US20100176716 US7435763 EP1190426B1 US20050054691 EP0971382A1 US6865069 US5028579 US6900153 EP1030324A1 EP1683167A1 US20100123390 US4523983 WO2002079276A2 US4352723 US4427760 EP0124812A1 EP0971382B1 US4591522 US4045317 EP2140940A2 US20050012247 US20020082162 EP1988556B1 US7368624 US20080114151 US4537805 US20040248035 US7326759 EP1436371A2 WO2007042788A2 US20020034060 US4014893 US6696138 US7323533 US7241551 US20090197065 US20100047483 US5382485 US6381121 US20040212951 US20030089197 WO2000060620A1 US20050041372 US20090065057 WO2006047031A1 EP1159276A2
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 ZINC01529526

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