ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

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

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

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
BindinDB 26188
ChEBI 18135
DrugBank DB02232
eMolecules 480934
FDA SRS LF3AJ089DQ
Human Metabolome Database HMDB00957
IBM Patent System 70D32349874AFD80B2BE41AC7A0008F6
IBM Patents US6312812 US20100056663 US20030079399 EP0853132B1 WO2006041553A1 US20080312383 EP1167332B1 WO2008011601A2 EP0246624B1 US20050147883 US4075195 US20020049349 EP1951811A1 WO2008078189A2 WO2005052191A2 WO1999033094A1 US20090229747 US5666141 US7807745 WO2006100652A1 US7067579 US20100324209 US20070082332 EP0616014B1 US20100092464 EP0809144B1 US4996178 US4258129 US5376490 US4269945 US20080029126 EP0394933B1 WO2000050179A1 WO1995035326A1 EP0952485A1 WO2008035085A1 US20080090786 US20050142093 US7057004 US5442096 EP1883656A1 WO2006119758B1 US5238774 EP1595905A1 US5352443 EP0479437B1 EP1730803A2 US6646110 US4916054 US6379406 US7429565 EP1347014B1 WO2007020266A1 EP1370214B1 US20060257890 US7419911 US20030166482 US4025566 US5789528 US7842444 EP1578996A2 US20080070928 US20070282040 US20060276377 US20100203650 US20100313416 WO2006085970A1 EP1572972A2 US20080064067 US4342834 EP0232903A2 US20070231744 US7405234 EP0616254B1 US4453024 US7294211 EP1888058B1 EP0902046A2 EP0254590A2 WO2002037081A2 EP1635851A2 EP0810468B1 US20090030171 EP1884526A1 EP1663306A2 EP1723253A2 WO2003082948A1 US6100166 EP0315167A2 WO2008094510A2 WO2009064704A1 WO2007028239A2 EP1163301B1 US20060008536 US20090233247 US4379909 US20030054284 US5571705 US20060009479 US4851325
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
spacer