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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL167395
CHEMBL167395
Compound Name 1-NITROPYRENE
ChEMBL Synonyms 1-Nitropyrene | 1-Nitro-Pyrene
Max Phase 0
Trade Names
Molecular Formula C16H9NO2

Additional synonyms for CHEMBL167395 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34
Standard InChI InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13 ...
Download InChI
Standard InChI Key ALRLPDGCPYIVHP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL167395

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
247.3 247.0633 3.84 1 45.82 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.75 4.75 4 19 0.29

Structural Alerts

There are 13 structural alerts for CHEMBL167395. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ALRLPDGCPYIVHP-UHFFFAOYSA-N
PubChem SID: 144207264 SID: 26757634
Wikipedia 1-Nitropyrene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL167395



ACToR 63021-86-3 5522-43-0
ChEBI 34107
eMolecules 535606
EPA CompTox Dashboard DTXSID6020983
FDA SRS TD1665I8Q4
IBM Patent System 5D5943B70F92FA357ED01A474D55D8C7
KEGG Ligand C14421
Mcule MCULE-1661621362
MolPort MolPort-000-639-557
PubChem 21694
PubChem: Thomson Pharma 15937329
SureChEMBL SCHEMBL339725
ZINC ZINC000000157143

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