Zinc 5-nitroisophthalate (CED0036389)

Record Information
Version1.0
Creation Date2026-04-05 21:53:08 UTC
Update Date2026-04-17 17:55:55 UTC
SynCED IDCED0036389
Secondary Accession Numbers
  • CHEM110187
Identification
Common NameZinc 5-nitroisophthalate
ClassSmall Molecule
Description
Zinc 5-nitroisophthalate is an organic compound with the formula C8H3NO6Zn and an average molecular weight of 274.50 g/mol. Zinc 5-nitroisophthalate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified under the superclass of benzenoids. In industrial applications, this compound is used as a filler.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H3NO6Zn
Average Molecular MassNot Available
Monoisotopic Mass272.925 g/mol
CAS Registry Number60580-61-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=C(C=C(C=C1C(=O)[O-])[N+](=O)[O-])C(=O)[O-].[Zn+2]
InChI IdentifierInChI=1/C8H5NO6.Zn/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13);/q;+2/p-2
InChI KeyFJVOQPCCHVJZTR-UHFFFAOYSA-L
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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
777.0 Log mg/kg [440:1400]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000582Aircraft Carriers?Aircraft carriers are large naval vessels that serve as floating airbases, equipped with various systems that utilize synthetic chemicals.Marine, shipping & aquacultureNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.379
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.316
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.327
Statistical Significance
0.0046
Supporting Reference Compounds
117
E-value
36.122
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.325
Statistical Significance
0.0103
Supporting Reference Compounds
205
E-value
80.4182
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.406
Statistical Significance
9.10e-04
Supporting Reference Compounds
15
E-value
7.08428
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.306
Statistical Significance
0.0599
Supporting Reference Compounds
472
E-value
466.473
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.289 Low confidence
Statistical Significance
2.80e-04
Supporting Reference Compounds
2
E-value
2.17978
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.275 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.4679
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0529
Supporting Reference Compounds
425
E-value
412.212
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.306
Statistical Significance
0.073
Supporting Reference Compounds
407
E-value
568.611
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.366
Statistical Significance
0.0136
Supporting Reference Compounds
147
E-value
105.953
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.366
Statistical Significance
0.0136
Supporting Reference Compounds
109
E-value
106.108
Click to view 3D structureNitric oxide synthase 3P70313Mus musculusPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.9888
NH(3)-dependent NAD(+) synthetase structureClick to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.265 Low confidence
Statistical Significance
0.0047
Supporting Reference Compounds
1
E-value
36.9005
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.406
Statistical Significance
0.0091
Supporting Reference Compounds
55
E-value
70.9206
Protein max structureClick to view 3D structureProtein maxP61244HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.3539
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0424
Supporting Reference Compounds
125
E-value
330.159
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.333
Statistical Significance
0.0482
Supporting Reference Compounds
166
E-value
375.0
Tyrosine-protein phosphatase non-receptor type 5 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 5P54829HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.366
Statistical Significance
0.0046
Supporting Reference Compounds
31
E-value
36.0442
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.366
Statistical Significance
0.0396
Supporting Reference Compounds
128
E-value
308.127
Tyrosine-protein phosphatase non-receptor type 22 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 22Q9Y2R2HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.366
Statistical Significance
0.0119
Supporting Reference Compounds
78
E-value
92.5627
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.366
Statistical Significance
0.028
Supporting Reference Compounds
95
E-value
217.978
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.341
Statistical Significance
0.0769
Supporting Reference Compounds
201
E-value
598.972
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.325
Statistical Significance
0.0905
Supporting Reference Compounds
296
E-value
704.613
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.341
Statistical Significance
0.0339
Supporting Reference Compounds
57
E-value
264.298
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available