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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230222
CHEMBL1230222
Compound Name CHLOROCRESOL
ChEMBL Synonyms CHLOROCRESOL
Max Phase 0
Trade Names
Molecular Formula C7H7ClO

Additional synonyms for CHEMBL1230222 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(O)ccc1Cl
Standard InChI InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
Standard InChI Key CFKMVGJGLGKFKI-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1230222

Molecule Features

CHEMBL1230222 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 CHLOROCRESOL
The Cochrane Collaboration CHLOROCRESOL

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
142.6 142.0185 2.74 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
9.63 - 2.89 2.89 1 9 0.59

Structural Alerts

There are no structural alerts for CHEMBL1230222

Compound Cross References

ChemSpider ChemSpider:CFKMVGJGLGKFKI-UHFFFAOYSA-N
PubChem SID: 144204667 SID: 144208491 SID: 144210374 SID: 170466134 SID: 17389648 SID: 26747340

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230222



ACToR 59-50-7
Brenda 57805
ChEBI 34395
eMolecules 491290
EPA CompTox Dashboard DTXSID4021717
FDA SRS 36W53O7109
IBM Patent System 574B4464A45E385F4043009FD0D3D671
KEGG Ligand C14331
Mcule MCULE-7719563630
MolPort MolPort-001-770-144
Nikkaji J4.604C
NMRShiftDB 20025923
PDBe 43M
PharmGKB PA166122627
PubChem 1732
PubChem: Thomson Pharma 15090988
SureChEMBL SCHEMBL12344
ZINC ZINC000000001124

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