2-(4-Amino-3-nitroanilino)ethanol (CED0068115)

Record Information
Version1.0
Creation Date2026-04-02 22:46:56 UTC
Update Date2026-08-24 12:18:33 UTC
SynCED IDCED0068115
Secondary Accession Numbers
  • CHEM058814
Identification
Common Name2-(4-Amino-3-nitroanilino)ethanol
ClassSmall Molecule
Description
2-(4-Amino-3-nitroanilino)ethanol is an organic compound with the formula C8H11N3O3 and an average molecular weight of 197.19 g/mol. 2-(4-Amino-3-nitroanilino)ethanol belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified within the superclass of benzenoids. In industrial applications, this compound is used as a dye.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H11N3O3
Average Molecular Mass197.194 g/mol
Monoisotopic Mass197.080 g/mol
CAS Registry Number24905-87-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNC1=C(C=C(NCCO)C=C1)[N+]([O-])=O
InChI IdentifierInChI=1S/C8H11N3O3/c9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-2,5,10,12H,3-4,9H2
InChI KeyDAGCJJZWDAVKRE-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
859.0 Log mg/kg [480:1500]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000227Hair dyes?Hair dyes often contain a range of synthetic chemicals, including aromatic amines, resorcinol, and formaldehyde, which can pose environmental contamination risks.Personal care & cosmeticsPMC9214764
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000490Personal care & cosmeticsNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
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 processingPubChem
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 & ConstructionPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.405
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Cystathionine beta-lyase MetC structureClick to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.294 Low confidence
Statistical Significance
5.00e-04
Supporting Reference Compounds
1
E-value
3.89246
Secreted chorismate mutase structureClick to view 3D structureSecreted chorismate mutaseP9WIB9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.288 Low confidence
Statistical Significance
7.30e-04
Supporting Reference Compounds
1
E-value
5.68299
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.288 Low confidence
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.1565
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.315
Statistical Significance
0.072
Supporting Reference Compounds
472
E-value
560.203
Intracellular chorismate mutase structureClick to view 3D structureIntracellular chorismate mutaseP9WIC1Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.281 Low confidence
Statistical Significance
3.00e-04
Supporting Reference Compounds
1
E-value
2.33548
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.346
Statistical Significance
0.031
Supporting Reference Compounds
296
E-value
241.644
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.315
Statistical Significance
0.0663
Supporting Reference Compounds
407
E-value
516.296
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.315
Statistical Significance
0.0625
Supporting Reference Compounds
372
E-value
486.869
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.315
Statistical Significance
0.0555
Supporting Reference Compounds
332
E-value
432.452
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.339
Statistical Significance
0.049
Supporting Reference Compounds
425
E-value
381.228
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.279 Low confidence
Statistical Significance
0.0138
Supporting Reference Compounds
117
E-value
107.665
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.327
Statistical Significance
0.0162
Supporting Reference Compounds
146
E-value
126.271
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.31
Statistical Significance
0.0015
Supporting Reference Compounds
15
E-value
11.5217
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.315
Statistical Significance
0.0338
Supporting Reference Compounds
165
E-value
262.897
Protein Tat structureClick to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.347
Statistical Significance
0.0081
Supporting Reference Compounds
108
E-value
63.4471
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.315
Statistical Significance
0.0278
Supporting Reference Compounds
157
E-value
216.421
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.321
Statistical Significance
0.2454
Supporting Reference Compounds
869
E-value
1910.19
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0604
Supporting Reference Compounds
343
E-value
470.054
NH(3)-dependent NAD(+) synthetase structureClick to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.263 Low confidence
Statistical Significance
0.0049
Supporting Reference Compounds
1
E-value
38.4575
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.286 Low confidence
Statistical Significance
0.275
Supporting Reference Compounds
1017
E-value
2141.09
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.3
Statistical Significance
0.0228
Supporting Reference Compounds
57
E-value
177.418
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.315
Statistical Significance
0.0433
Supporting Reference Compounds
172
E-value
337.399
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.286 Low confidence
Statistical Significance
0.2857
Supporting Reference Compounds
961
E-value
2224.46
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available