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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL307782
CHEMBL307782
Compound Name 3-AMINOBENZOIC ACID
ChEMBL Synonyms Sodium 3-Aminobenzoate | 3-Aminobenzoic Acid | 3-Amino-Benzoic Acid | M-Aminobenzoic Acid
Max Phase 0
Trade Names
Molecular Formula C7H7NO2

Additional synonyms for CHEMBL307782 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc(c1)C(=O)O
Standard InChI InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
Standard InChI Key XFDUHJPVQKIXHO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL307782

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 0.71 1 63.31 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.34 4.75 .77 -1.98 1 10 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL307782. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XFDUHJPVQKIXHO-UHFFFAOYSA-N
PubChem SID: 56422198 SID: 855737
Wikipedia 3-Aminobenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL307782



ACToR 915120-54-6 99-05-8 2906-33-4
BindingDB 50226518
Brenda 6438 108271 7478
ChEBI 42682
DrugBank DB02054
eMolecules 476464
EPA CompTox Dashboard DTXSID3059183
FDA SRS G2X3B3O37U
Human Metabolome Database HMDB0001891
IBM Patent System 8D238D21FA93DD14C0491E66D64C49DF
Mcule MCULE-8263489676
MolPort MolPort-000-871-995
Nikkaji J43.331D
NMRShiftDB 10024841
PDBe GAB
PubChem 7419
PubChem: Thomson Pharma 15194573
SureChEMBL SCHEMBL27648
ZINC ZINC000000388179

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