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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
IBM Patents US4442196 EP0733954A3 WO2000003790A1 US6959712 US20030063923 US3984378 US20020195724 EP1707959A1 US20070003608 US20060199092 EP1691239B1 US7531278 EP0853108A1 US6328393 EP0512692A1 EP1127579A2 US6625409 EP1222964B1 EP1790216A1 EP1691239A1 US7371414 US20060286473 US6789548 US20070231733 US20050130050 US20040234294 US5474876 WO2006135453A1 US6183934 US20100210745 EP0379377B1 USRE37033 US6686114 WO2006121187A1 US20080199858 US20020060373 US6087006 WO2000024394A1 US6830858 US6706691 EP0483693B1 US7274898 EP0505161B1 WO2009155115A2 US6001517 US4205988 US20040053153 US20080319025 WO2000003721A1 US5262052 US4373017 US7842443 US7709170 EP1980910A1 US20020081128 US7181156 US4845123 EP0179921A1 EP0065352A2 EP0490515B1 EP0885940B1 US5997623 US5306589 US20070117033 EP1645917A2 US5663030 US20020198289 EP1143302A1 US7375168 US4007042 US20010006767 WO2006076387A2 EP0853107B1 US20060037621 US20010031411 US20090004597 US6908631 EP0505161A1 EP0954304A2 US6200831 EP1868628A2 WO2002064689A2 US20080219694 EP0196031A2 US20060210442 US20070292780 US6180320 US20030049050 EP0456469B1 US6316170 EP2146251A1 EP1033979B1 US7327974 US4732840 US20040185358 US20070003516 US4871661 US4842983 EP1843211A2 US3945830
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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