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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

Structural Alerts

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

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

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
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 ZINC00157143

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