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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451518
CHEMBL451518
Compound Name
ChEMBL Synonyms NSC-324637
Max Phase 0
Trade Names
Molecular Formula C11H10O5

Additional synonyms for CHEMBL451518 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2C=CC(=O)Oc2c(OC)c1O
Standard InChI InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)1 ...
Download InChI
Standard InChI Key HOEVRHHMDJKUMZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL451518

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
222.2 222.0528 1.52 2 68.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.92 - .75 .63 2 16 0.78

Structural Alerts

There are 7 structural alerts for CHEMBL451518. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HOEVRHHMDJKUMZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451518



ACToR 486-21-5
ChEBI 81121
ChemicalBook CB7139833
eMolecules 874059
EPA CompTox Dashboard DTXSID70197557
FDA SRS 304915F056
IBM Patent System 3AB4BF322EE845DF7CA35929C9E682A9
KEGG Ligand C17480
Mcule MCULE-8927053707
MolPort MolPort-000-882-100
Nikkaji J292.917A
PubChem 5318565
PubChem: Thomson Pharma 14994230
SureChEMBL SCHEMBL3924718
ZINC ZINC000001573299

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