ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL538
CHEMBL538
Compound Name ANILINE
ChEMBL Synonyms Phenylamine | Aniline | benzenaminium
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

Structural Alerts

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

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

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 ZINC17886255

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