ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL441343
CHEMBL441343
Compound Name PARABEN
ChEMBL Synonyms paraben | p-Hydroxybenzoic Acid | Para-hydroxybenzoic acid | Sodium 4-Hydroxybenzoate
Max Phase 0
Trade Names
Molecular Formula C7H6O3

Additional synonyms for CHEMBL441343 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccc(O)cc1
Standard InChI InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Standard InChI Key FJKROLUGYXJWQN-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL441343

Alternate Forms of Compound in ChEMBL


CHEMBL441343

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
138.1 138.0317 1.22 1 57.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.75 - 3.69 1.47 1 10 0.61

Compound Cross References

ChemSpider ChemSpider:FJKROLUGYXJWQN-UHFFFAOYSA-N
PubChem SID: 144209540 SID: 144213618
Wikipedia 4-Hydroxybenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL441343



ACToR 99-96-7
BindingDB 26194
ChEBI 30763
DrugBank DB04242
eMolecules 490868
FDA SRS JG8Z55Y12H
Human Metabolome Database HMDB00500
IBM Patent System 1568AEDB60AE9A7AC94F6B5A63634834
KEGG Ligand C00156
Mcule MCULE-1367764897
Nikkaji J43.201F
NMRShiftDB 10024827
PDBe PHB
PubChem 3702506 135
PubChem: Drugs of the Future 12015603
PubChem: Thomson Pharma 14891552
SureChEMBL SCHEMBL4110

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