Eriochrome blue SE - high-purity, Dye content 80% , CAS No.1058-92-0

CAS: 1058-92-0 Cat. No.: E112770 Molecular Weight: 518.81 EC Number: 213-894-4

GRADE & PURITY High-purity, Dye content 80%

Synonyms

2,7-Naphthalenedisulfonic acid, 3-((5-chloro-2-hydroxyphenyl)azo)-4,5-dihydroxy-, disodium salt | Plasmocorinth B | W-109632 | Eriochrome blue SE | D88285 | Disodium 3-(5-chloro-2-hydroxyphenylazo)-4,5-dihydroxynaphthalene-2,7-disulphonate | SCHEMBL287133

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 7-Naphthalenedisulfonic acid, 3-((5-chloro-2-hydroxyphenyl)azo)-4, 5-dihydroxy-, disodium salt | Plasmocorinth B | W-109632 | Eriochrome blue SE | D88285 | Disodium 3-(5-chloro-2-hydroxyphenylazo)-4, 5-dihydroxynaphthalene-2, 7-disulphonate | SCHEMBL287133

Specifications & Purity

high-purity, Dye content 80%

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

High-purity

Names and Identifiers

• Pubchem Sid: 488181919
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181919
• Canonical Smiles: C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)O.[Na+].[Na+]
• IUPAC Name: disodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• InChIKey: LNXMADNIUWFTPP-UHFFFAOYSA-L
• INCHI: 1S/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,20-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• Isomeric SMILES: C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)O.[Na+].[Na+]
• WGK Germany: 3
• Molecular Weight: 518.81
• Reaxy-Rn: 4108863
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4108863&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds P-chlorophenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Chlorobenzenes Aryl chlorides Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic metal halides Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organochlorides Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 1-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 4-halophenol - 4-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Organic metal halide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Organic sodium salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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GRK2 Tchem G-protein coupled receptor kinase 2 (1019 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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XIAP Tchem Inhibitor of apoptosis protein 3 (3673 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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SNCA Tchem Alpha-synuclein (10960 Activities)

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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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PLEC Tbio Plectin (458 Activities)

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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)

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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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Associated Targets(non-human)

tat Human immunodeficiency virus type 1 Tat protein (75 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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ddn Putative uncharacterized protein (49 Activities)

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Large T antigen (1457 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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ATP-dependent molecular chaperone HSP82 (2186 Activities)

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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vpr Aberrant vpr protein (14595 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 518.799 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 2
• Exact Mass: 517.923 Da
• Monoisotopic Mass: 517.923 Da
• Topological Polar Surface Area: 217.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 830.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Peng Zhang, Yizhi Chen, Hanqin Weng, Yusa Muroya, Shinichi Yamashita, Yinhua Zhao, Mingzhang Lin.  (2023)  Reduced graphene oxide composite aerogel prepared by europium-assisting radiation reduction as a broad-spectrum adsorbent for organic pollutants.  Journal of Materials Chemistry A,  11  (6): (2804-2813).  [PMID:] [10.1039/D2TA08576C]