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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL538
CHEMBL538
Compound Name ANILINE
ChEMBL Synonyms benzenaminium | Phenylamine | Aniline
Max Phase 0
Trade Names
Molecular Formula C6H7N

Additional synonyms for CHEMBL538 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccccc1
Standard InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
Standard InChI Key PAYRUJLWNCNPSJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL538

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
93.1 93.0578 1.08 0 26.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.61 1.14 1.14 1 7 0.48

Structural Alerts

There are 3 structural alerts for CHEMBL538. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PubChem SID: 144207543 SID: 17390041
Wikipedia Aniline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL538



ACToR 146997-94-6 62-53-3
BindingDB 92572
ChEBI 17296
DrugBank DB06728
eMolecules 477532
EPA CompTox Dashboard DTXSID8020090
FDA SRS SIR7XX2F1K
Human Metabolome Database HMDB03012
IBM Patent System 4A04DF6F4F1A3FF7D3715BC1A8F49BB8
KEGG Ligand C00292
Mcule MCULE-9347486445
MolPort MolPort-000-871-542
Nikkaji J2.349C
NMRShiftDB 10005663
PDBe ANL
PubChem 6115
PubChem: Thomson Pharma 14818087
SureChEMBL SCHEMBL11803
ZINC ZINC000017886255

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