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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55659
CHEMBL55659
Compound Name ANTHRAQUINONE
ChEMBL Synonyms 9,10-Anthraquinone | Anthracene-9,10-Dione | Anthraquinone
Max Phase 0
Trade Names
Molecular Formula C14H8O2

Additional synonyms for CHEMBL55659 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1c2ccccc2C(=O)c3ccccc13
Standard InChI InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(1 ...
Download InChI
Standard InChI Key RZVHIXYEVGDQDX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL55659

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
208.2 208.0524 2.81 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
- - 3.06 3.06 2 16 0.67

Structural Alerts

There are 6 structural alerts for CHEMBL55659. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RZVHIXYEVGDQDX-UHFFFAOYSA-N
PubChem SID: 144204922 SID: 170466833 SID: 26748611 SID: 26753735
Wikipedia Anthraquinone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55659



ACToR 90530-46-4 790240-52-7 84-65-1
BindingDB 50094892
Brenda 16780 135951 175471
ChEBI 40448
eMolecules 478057
EPA CompTox Dashboard DTXSID3020095
FDA SRS 030MS0JBDO
IBM Patent System 790A8FE090C5A6261A880E27595801AE
KEGG Ligand C16207
LINCS LSM-19969
Mcule MCULE-4655011423
MolPort MolPort-001-783-170
Nikkaji J294A
NMRShiftDB 10015932
PDBe 9TA
PubChem 6780
PubChem: Thomson Pharma 15438863
SureChEMBL SCHEMBL14943
ZINC ZINC000003847491

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