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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16645
CHEMBL16645
Compound Name p-CRESOL
ChEMBL Synonyms p-cresol | para-cresol | 4-Methylphenol
Max Phase 0
Trade Names
Molecular Formula C7H8O

Additional synonyms for CHEMBL16645 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(O)cc1
Standard InChI InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Standard InChI Key IWDCLRJOBJJRNH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16645

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
10.22 - 2.07 2.07 1 8 0.54

Structural Alerts

There are no structural alerts for CHEMBL16645

Compound Cross References

ChemSpider ChemSpider:IWDCLRJOBJJRNH-UHFFFAOYSA-N
PubChem SID: 144206791 SID: 144206995 SID: 144207600 SID: 144208313 SID: 144210349 SID: 170465495 SID: 17389093 SID: 26747378
Wikipedia P-Cresol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16645



ACToR 106-44-5 2876-02-0
BindingDB 50008543
Brenda 120850 3180 2130 108431 44650 1651 2001
ChEBI 17847
DrugBank DB01688
eMolecules 501943
EPA CompTox Dashboard DTXSID7021869
FDA SRS 1MXY2UM8NV
Human Metabolome Database HMDB0001858
IBM Patent System 2722039E10FE10D94268EAD917A6313B
KEGG Ligand C01468
Mcule MCULE-2287247927
Metabolights MTBLC17847
MolPort MolPort-000-872-040
Nikkaji J1.185A
NMRShiftDB 10008600
PDBe PCR
PubChem 2879
PubChem: Thomson Pharma 15218783
Rhea 17847
SureChEMBL SCHEMBL375
ZINC ZINC000000897142

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