Acid Green B , CAS No.4680-78-8

CAS: 4680-78-8 Cat. No.: A303768 Molecular Weight: 690.8

Synonyms

CI Acid Green 3, sodium salt | NSC 8684 | Calcocid Green G | Vondacid Green L | AKOS025310848 | AMMONIUM, ETHYL(4-(P-(ETHYL(M-SULFOBENZYL)AMINO)-ALPHA-PHENYLBENZYLIDENE)- 2,5-CYCLOHEXADIEN-1-YLIDENE)(M- SULFOBENZYL)-, HYDROXIDE, INNER SALT, SODIUM SALT |

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

CI Acid Green 3, sodium salt | NSC 8684 | Calcocid Green G | Vondacid Green L | AKOS025310848 | AMMONIUM, ETHYL(4-(P-(ETHYL(M-SULFOBENZYL)AMINO)-ALPHA-PHENYLBENZYLIDENE)- 2, 5-CYCLOHEXADIEN-1-YLIDENE)(M- SULFOBENZYL)-, HYDROXIDE, INNER SALT, SODIUM SALT |

Storage

Room temperature, Desiccated

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]
• IUPAC Name: sodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
• InChIKey: XKTMIJODWOEBKO-UHFFFAOYSA-M
• INCHI: 1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1
• Isomeric SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]
• RTECS: BQ4375000
• Molecular Weight: 690.8
• Reaxy-Rn: 5716108
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5716108&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Diphenylmethanes Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aniline and substituted anilines Dialkylarylamines Benzylamines Aralkylamines Sulfonyls Secondary ketimines Organosulfonic acids Azomethines Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzylamine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Organic alkali metal salt - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water; Slightly soluble in Ethanol
• Melt Point(°C): 255°C(分解)
• Molecular Weight: 690.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 690.183 Da
• Monoisotopic Mass: 690.183 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1250.000
• 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: 2

XLogP3