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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13766
CHEMBL13766
Compound Name GUAIACOL
ChEMBL Synonyms 2-Methoxyphenol | Guaiacol
Max Phase 0
Trade Names
Molecular Formula C7H8O2

Additional synonyms for CHEMBL13766 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1O
Standard InChI InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Standard InChI Key LHGVFZTZFXWLCP-UHFFFAOYSA-N

Molecule Features

CHEMBL13766 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL13766

Alternate Forms of Compound in ChEMBL


CHEMBL13766

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
124.1 124.0524 1.57 1 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.97 - 1.34 1.34 1 9 0.62

Compound Cross References

ChemSpider ChemSpider:LHGVFZTZFXWLCP-UHFFFAOYSA-N
PubChem SID: 144204582 SID: 144208334 SID: 144210188 SID: 144213965 SID: 17388828 SID: 17389094 SID: 17389539 SID: 49825822
Wikipedia Guaiacol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13766



ACToR 26638-03-9 90-05-1 8021-39-4
BindinDB 50240369
ChEBI 28591
eMolecules 515623
FDA SRS 6JKA7MAH9C
Human Metabolome Database HMDB01398
IBM Patent System F6FE90CDB94ABF4B149FC848F5EE37CA
IBM Patents US20100294713 WO2003040129A1 US4119623 US20090215807 US4193927 EP0528156A1 EP2265657A2 EP1508597A1 EP0556700B1 US4333732 US20050249851 US6515122 US5246978 EP2192958A1 US5387603 WO2008134259A1 US20060128912 EP1391487A2 US6743916 US6537719 EP0751130A1 US4507495 US20030144524 US6162358 WO2010048452A2 EP1779730A2 US5892042 EP0728817A3 US20100204233 EP0804427B1 EP1234569B1 US4132716 EP1243582A1 EP1536950B8 US4897438 WO1995014390A1 EP0903381A2 US20090044348 US20100041836 EP1321821A1 US5480883 US7252707 US5985867 EP2080778A1 US6855723 US20060077240 US20040122235 EP1266679A1 US20090004209 WO2002098227A1 US5635329 WO2005035478A2 EP1727780A1 US7199211 US20100330635 US20080070928 EP0274425B1 WO2009055437A2 EP0246192A2 US4681841 EP2124630A1 EP1085378A1 US20070298104 US6849744 EP2022480A1 US20050061201 EP0545420B1 US6841577 US20010029869 US20100144888 US4506104 EP2161296A1 EP1675921A1 EP0518818A3 EP2203783A2 US20050170024 US20100047349 US4365053 US4110421 US20050175908 US20080051464 EP2022468A1 US20040141798 US20070248728 WO1997012944A1 EP1812543B1 EP0314435B1 EP1734128A1 US20080050792 EP0911339A1 EP1771582A2 US20030069275 WO1998027218A2 EP1534701A1 EP1228067A1 EP2136625A2 EP2161017A1 EP2161015A1 EP1118644B1 US6365223
KEGG Ligand C01502 C15572
LINCS LSM-6001
Mcule MCULE-5627336368
MolPort MolPort-000-871-969
Nikkaji J3.217D
NMRShiftDB 20035577
PDBe JZ3
PubChem 460
PubChem: Thomson Pharma 15297173
SureChEMBL SCHEMBL21626
ZINC ZINC13512224

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