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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
ChEBI 17231
DrugBank DB01776
eMolecules 474502
EPA CompTox Dashboard DTXSID6024200
FDA SRS GGO4Y809LO
Human Metabolome Database HMDB02048
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
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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