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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

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
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
MolPort MolPort-000-871-939
Nikkaji J2.921A
NMRShiftDB 10015977
PDBe CAQ
PubChem 289
PubChem: Thomson Pharma 15297046
SureChEMBL SCHEMBL18351
ZINC ZINC13512214

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