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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL542
CHEMBL542
Compound Name AMINOBENZOIC ACID
ChEMBL Synonyms 4-Aminobenzoic Acid | AMINOBENZOIC ACID | PARA-AMINOBENZOIC ACID | AMINOBENZOATE SODIUM | PABA | AMINOBENZOATE POTASSIUM | SODIUM AMINOBENZOATE | RVPABA LIPSTICK | POTABA
Max Phase 4 (Approved)
Trade Names POTABA | RVPABA LIPSTICK
Molecular Formula C7H7NO2

Additional synonyms for CHEMBL542 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1)C(=O)O
Standard InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Standard InChI Key ALYNCZNDIQEVRV-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Metabolism Pathways
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL542

Molecule Features

CHEMBL542 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov AMINOBENZOIC ACID
The Cochrane Collaboration AMINOBENZOIC ACID

Metabolites for CHEMBL542

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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
137.1 137.0477 0.97 1 63.32 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.86 2.51 .68 -1.76 1 10 0.57

Structural Alerts

There are 3 structural alerts for CHEMBL542. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D02 - EMOLLIENTS AND PROTECTIVES
D02B - PROTECTIVES AGAINST UV-RADIATION
D02BA - Protectives against UV-radiation for topical use
D02BA01 - aminobenzoic acid

D - DERMATOLOGICALS
D11 - OTHER DERMATOLOGICAL PREPARATIONS
D11A - OTHER DERMATOLOGICAL PREPARATIONS
D11AX - Other dermatologicals
D11AX23 - aminobenzoate potassium

ChemSpider ChemSpider:ALYNCZNDIQEVRV-UHFFFAOYSA-N
PubChem SID: 144204620 SID: 144208900 SID: 170466660 SID: 17388804 SID: 47193723 SID: 73461
Wikipedia 4-Aminobenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL542



ACToR 150-13-0
BindingDB 50145829
Brenda 114598 32540 45809 1195 108388 1539 1491
ChEBI 30753
ChemicalBook CB4212038
DrugBank DB02362
DrugCentral 2049
eMolecules 476466
EPA CompTox Dashboard DTXSID6024466
FDA SRS TL2TJE8QTX
Human Metabolome Database HMDB0001392
IBM Patent System 5C88A7B94AF8781256CD7DDE35DD2CC1
KEGG Ligand C00568
Mcule MCULE-3535374816
Metabolights MTBLC30753
MolPort MolPort-001-783-929
Nikkaji J5.852A
NMRShiftDB 10008624
PDBe PAB
PubChem 7057990 978
PubChem: Thomson Pharma 15321436
SureChEMBL SCHEMBL8249
ZINC ZINC000000000920

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