HC Blue No. 2 (CED0040252)

Record Information
Version1.0
Creation Date2016-05-20 16:17:47 UTC
Update Date2026-08-18 19:54:05 UTC
SynCED IDCED0040252
Secondary Accession Numbers
  • CHEM016173
Identification
Common NameHC Blue No. 2
ClassSmall Molecule
Description
HC Blue No. 2 is an organic compound with the chemical formula $\text{C}_{12}\text{H}_{19}\text{N}_3\text{O}_5$ and an average molecular weight of 285.30 g/mol. HC Blue No. 2 belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass. This compound is utilized as an industrial dye.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2,2'-[[4-[(2-Hydroxyethyl)amino]-3-nitrophenyl]imino]bis-ethanolKegg
HC Blue no. 2MeSH
2,2'-((4-((2-Hydroxyethyl)amino)-3-nitrophenyl)imino)bis(ethanol)MeSH
Chemical FormulaC12H19N3O5
Average Molecular Mass285.300 g/mol
Monoisotopic Mass285.132 g/mol
CAS Registry Number33229-34-4
IUPAC Name2-({4-[bis(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethan-1-ol
Traditional NameHC blue NO. 2
SMILESOCCNC1=C(C=C(C=C1)N(CCO)CCO)N(=O)=O
InChI IdentifierInChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2
InChI KeyMIWUTEVJIISHCP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Phenylalkylamine
  • Secondary aliphatic/aromatic amine
  • 1,2-aminoalcohol
  • C-nitro compound
  • Tertiary amine
  • Organic nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Alkanolamine
  • Organic oxoazanium
  • Secondary amine
  • Amine
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Organic zwitterion
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility4.13 g/LALOGPS
logP0.24ALOGPS
logP0.074ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.57ChemAxon
pKa (Strongest Basic)1.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.78 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity76.88 m³·mol⁻¹ChemAxon
Polarizability29.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-094c594a406ab4d82f4fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-0090000000-f6471c43fa84ef843733Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-8190000000-2af5ab51813057c55bf2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-8d2d316be348269750cfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1090000000-a695a039f1017ae99a7dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-9230000000-134daf7f34b3563fc324Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
872.0 Log mg/kg [490:1600]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
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructurePubChem
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
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
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
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.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
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
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
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
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
0.359
Applicability Domain
0.5
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
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
0.303
Applicability Domain
0.429
Statistical Significance
0.0023
Supporting Reference Compounds
108
E-value
18.2946
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.349
Statistical Significance
0.0053
Supporting Reference Compounds
105
E-value
41.6493
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.299 Low confidence
Statistical Significance
0.0159
Supporting Reference Compounds
117
E-value
123.547
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
0.299 Low confidence
Statistical Significance
0.0613
Supporting Reference Compounds
343
E-value
477.138
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.324
Statistical Significance
0.2654
Supporting Reference Compounds
967
E-value
2065.96
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.304
Statistical Significance
0.0894
Supporting Reference Compounds
425
E-value
696.283
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.304
Statistical Significance
0.064
Supporting Reference Compounds
296
E-value
498.157
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.313
Statistical Significance
0.1426
Supporting Reference Compounds
406
E-value
1110.29
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.313
Statistical Significance
0.0875
Supporting Reference Compounds
234
E-value
681.492
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.291 Low confidence
Statistical Significance
2.00e-04
Supporting Reference Compounds
2
E-value
1.55698
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.324
Statistical Significance
0.3591
Supporting Reference Compounds
1017
E-value
2795.72
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.324
Statistical Significance
0.3517
Supporting Reference Compounds
869
E-value
2738.11
Cystathionine beta-lyase MetC structureClick to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
1
E-value
17.049
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.304
Statistical Significance
0.0276
Supporting Reference Compounds
91
E-value
214.942
Type-1 angiotensin II receptor structureClick to view 3D structureType-1 angiotensin II receptorP30556HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.304
Statistical Significance
0.0785
Supporting Reference Compounds
141
E-value
611.35
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.324
Statistical Significance
0.366
Supporting Reference Compounds
754
E-value
2849.2
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.324
Statistical Significance
0.3679
Supporting Reference Compounds
807
E-value
2863.76
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.313
Statistical Significance
0.597
Supporting Reference Compounds
1498
E-value
4647.29
LIM domain kinase 1 structureClick to view 3D structureLIM domain kinase 1P53667HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.324
Statistical Significance
0.3195
Supporting Reference Compounds
565
E-value
2487.36
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.324
Statistical Significance
0.3667
Supporting Reference Compounds
728
E-value
2854.81
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0232
Supporting Reference Compounds
104
E-value
180.922
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.304
Statistical Significance
0.0381
Supporting Reference Compounds
111
E-value
296.294
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.324
Statistical Significance
0.4367
Supporting Reference Compounds
1010
E-value
3399.83
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0339
Supporting Reference Compounds
58
E-value
263.597
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID36383
Kegg Compound IDC19429
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available