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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1517998
CHEMBL1517998
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H6O3

Additional synonyms for CHEMBL1517998 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2OCOc2c1
Standard InChI InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
Standard InChI Key LUSZGTFNYDARNI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1517998

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
138.1 138.0317 1.12 0 38.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.08 - 1.25 1.25 1 10 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL1517998. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LUSZGTFNYDARNI-UHFFFAOYSA-N
PubChem SID: 144208409 SID: 17389735

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1517998



ACToR 533-31-3
BindingDB 36291
Brenda 171910
ChEBI 9126
ChemicalBook CB2413594
eMolecules 531401
EPA CompTox Dashboard DTXSID9021267
FDA SRS 94IEA0NV89
Human Metabolome Database HMDB0033812
IBM Patent System C6706A0B526E46472DF1C9BCBFFCBA1A
KEGG Ligand C10832
Mcule MCULE-8945575085
MolPort MolPort-000-145-941
Nikkaji J1.589J
NMRShiftDB 20035547
PDBe BZX
PubChem 68289
PubChem: Thomson Pharma 15120017
SureChEMBL SCHEMBL20959
ZINC ZINC000000164504

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