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 | Para-hydroxybenzoic acid | p-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

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

Structural Alerts

There are no structural alerts for CHEMBL441343

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
EPA CompTox Dashboard DTXSID3026647
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