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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL115243
CHEMBL115243
Compound Name
ChEMBL Synonyms 2-Chloro-Benzoic Acid | 2-Chlorobenzoic Acid
Max Phase 0
Trade Names
Molecular Formula C7H5ClO2

Additional synonyms for CHEMBL115243 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccc1Cl
Standard InChI InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Standard InChI Key IKCLCGXPQILATA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL115243

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
156.6 155.9978 2.12 1 37.29 ACID


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
2.98 - 1.87 -1.26 1 10 0.68

Structural Alerts

There are no structural alerts for CHEMBL115243

Compound Cross References

ChemSpider ChemSpider:IKCLCGXPQILATA-UHFFFAOYSA-N
PubChem SID: 144207484 SID: 17388839
Wikipedia 2-Chlorobenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL115243



ACToR 118-91-2
Brenda 137298 134086 6421 50160
ChEBI 30793
eMolecules 480988
EPA CompTox Dashboard DTXSID4024771
FDA SRS 8P0867193V
IBM Patent System 1AC80354667318842EDCB50F3DADF0F3
KEGG Ligand C02357
Mcule MCULE-1696137032
Metabolights MTBLC30793
MolPort MolPort-000-871-577
Nikkaji J26.900J
NMRShiftDB 20097205
PubChem 8374
PubChem: Thomson Pharma 15146952
SureChEMBL SCHEMBL367
ZINC ZINC000000330133

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