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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3104955
CHEMBL3104955
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H12O4

Additional synonyms for CHEMBL3104955 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2OC(=CC(=O)c2c(O)c1C)C
Standard InChI InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11) ...
Download InChI
Standard InChI Key RGTSAUBIQAKKLC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3104955

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
220.2 220.0736 2.12 1 59.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.74 - 2.88 2.13 2 16 0.8

Structural Alerts

There are 3 structural alerts for CHEMBL3104955. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RGTSAUBIQAKKLC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3104955



ACToR 480-12-6
ChEBI 67491
EPA CompTox Dashboard DTXSID30197376
Human Metabolome Database HMDB0029467
IBM Patent System CBCE92737719A2A8FA1B51E75A3B117B
Metabolights MTBLC67491
Nikkaji J12.178I
PubChem 3083581

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