(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CED0255747)

Record Information
Version1.0
Creation Date2026-08-28 22:07:55 UTC
Update Date2026-08-28 22:07:55 UTC
Accession NumberCHEM300507
Identification
Common Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
ClassSmall Molecule
Description
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate belongs to the isoquinolones and derivatives, a subclass of isoquinolines and derivatives within the organic compounds. This organoheterocyclic compound has the formula C16H6F9NO5S and an average molecular weight of 495.30 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H6F9NO5S
Average Molecular MassNot Available
Monoisotopic Mass494.982 g/mol
CAS Registry Number171417-91-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI IdentifierInChI=1S/C16H6F9NO5S/c17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)31-26-11(27)8-5-1-3-7-4-2-6-9(10(7)8)12(26)28/h1-6H
InChI KeyLDQBXAADVARGKQ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
544.0Log mg/kg[310:970]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureNAD-dependent histone deacetylase SIR2P06700Saccharomyces cerevisiae S288cPredicted (SEA)0.934191
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)17.049
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)399.133
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)197.893
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)197.893
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP04818HumansPredicted (SEA)80.9632
Bromodomain-containing protein 1 structureClick to view 3D structureBromodomain-containing protein 1O95696HumansPredicted (SEA)153.908
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)2952.04
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)4411.17
Click to view 3D structureBeta-lactamaseQ5J463Salmonella choleraesuis (strain SC-B67)Predicted (SEA)18.9174
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)604.888
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)294.581
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)2190.29
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)3827.85
Click to view 3D structureZinc finger protein mex-5Q9XUB2Caenorhabditis elegansPredicted (SEA)283.994
Click to view 3D structureRNA-binding protein pos-1G5EF15Caenorhabditis elegansPredicted (SEA)126.505
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)3061.58
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)320.505
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)2528.15
Click to view 3D structureAldo-keto reductase family 1 member B1P16116Bos taurusPredicted (SEA)101.438
Click to view 3D structurePutative silent information regulator 2A0A6L0XH39Leishmania infantumPredicted (SEA)5.44945
Click to view 3D structureFemale germline-specific tumor suppressor gld-1Q17339Caenorhabditis elegansPredicted (SEA)25.1453
Click to view 3D structureTelomerase reverse transcriptaseQ673L6Rattus norvegicusPredicted (SEA)55.5065
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3379.43
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)3518.16
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available