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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL280998
CHEMBL280998
Compound Name CATECHOL
ChEMBL Synonyms Pyrocatechol
Max Phase 0
Trade Names
Molecular Formula C6H6O2

Additional synonyms for CHEMBL280998 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccccc1O
Standard InChI InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Standard InChI Key YCIMNLLNPGFGHC-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL280998

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
110.1 110.0368 1.35 0 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.5 - .84 .84 1 8 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL280998. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YCIMNLLNPGFGHC-UHFFFAOYSA-N
PubChem SID: 11111004 SID: 144209515 SID: 144210473 SID: 17389988 SID: 50105556 SID: 57264281 SID: 85230987 SID: 90341698
Wikipedia Catechol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL280998



ACToR 12385-08-9 120-80-9
BindingDB 26188
Brenda 46175 13716 4047 156 47719 10458 94520 107969 43881
ChEBI 18135
DrugBank DB02232
eMolecules 480934
EPA CompTox Dashboard DTXSID3020257
FDA SRS LF3AJ089DQ
Human Metabolome Database HMDB00957
IBM Patent System 70D32349874AFD80B2BE41AC7A0008F6
KEGG Ligand C15571 C00090
Mcule MCULE-9007211544
Metabolights MTBLC18135
MolPort MolPort-000-871-939
Nikkaji J2.921A
NMRShiftDB 10015977
PDBe CAQ
PubChem 289
PubChem: Thomson Pharma 15297046
SureChEMBL SCHEMBL18351
ZINC ZINC000013512214

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