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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112424
CHEMBL112424
Compound Name
ChEMBL Synonyms 2-Iodo-Benzoic Acid
Max Phase 0
Trade Names
Molecular Formula C7H5IO2

Additional synonyms for CHEMBL112424 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccc1I
Standard InChI InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Standard InChI Key CJNZAXGUTKBIHP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL112424

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
248 247.9334 2.04 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
2.86 - 2.4 -.73 1 10 0.77

Structural Alerts

There are 4 structural alerts for CHEMBL112424. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CJNZAXGUTKBIHP-UHFFFAOYSA-N
Wikipedia 2-Iodobenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112424



ACToR 88-67-5 1321-07-9
Brenda 94524
ChEBI 287979
eMolecules 506472
EPA CompTox Dashboard DTXSID6058976
FDA SRS 7Q00V80J7Q
IBM Patent System 15AA3B276FE12DD4D639ABFCA57BE75F
Mcule MCULE-5987010449
MolPort MolPort-000-141-681
Nikkaji J38.418F
NMRShiftDB 10024833
PubChem 6941
PubChem: Thomson Pharma 14868440
SureChEMBL SCHEMBL40612
ZINC ZINC000000090931

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