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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL298312
CHEMBL298312
Compound Name METACRESOL
ChEMBL Synonyms METACRESOL
Max Phase 0
Trade Names
Molecular Formula C7H8O

Additional synonyms for CHEMBL298312 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(O)c1
Standard InChI InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
Standard InChI Key RLSSMJSEOOYNOY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL298312

Molecule Features

CHEMBL298312 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

ClinicalTrials.gov METACRESOL
The Cochrane Collaboration METACRESOL

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
108.1 108.0575 2.07 0 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.07 - 2.04 2.04 1 8 0.54

Structural Alerts

There are no structural alerts for CHEMBL298312

Compound Cross References

ChemSpider ChemSpider:RLSSMJSEOOYNOY-UHFFFAOYSA-N
PubChem SID: 144209139 SID: 144212962 SID: 26754464 SID: 26754465 SID: 29215287
Wikipedia M-Cresol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL298312



ACToR 15831-10-4 108-39-4
BindingDB 50008548
Brenda 6037 4028 8003
ChEBI 17231
DrugBank DB01776
eMolecules 474502
EPA CompTox Dashboard DTXSID6024200
FDA SRS GGO4Y809LO
Human Metabolome Database HMDB0002048
IBM Patent System 5D36F7512ABF9EB893C0AC3929BD3333
KEGG Ligand C01467
Mcule MCULE-6836106503
Metabolights MTBLC17231
MolPort MolPort-001-783-114
Nikkaji J1.186J
NMRShiftDB 10008599
PDBe CRS
PubChem 342
PubChem: Thomson Pharma 15194310
Rhea 17231
SureChEMBL SCHEMBL10736
ZINC ZINC000000897141

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