基本情報
- CAS
85959-09-7- 標準SMILES
O=C(O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1N=Nc1cc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)[O-])c(N=NC7C(=O)N(c8ccc(S(=O)(=O)[O-])cc8)N=C7C(=O)O)c6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]- InChIKey
WPQITRLFJZQCJY-VEQUGJCOSA-H- 分子式
- C52H30Cl2N18Na6O24S6
- 平均分子量
- 1,692.1 g/mol
- 単同位体質量
- 1,689.876782
名称と識別子
- 優先名称
- 1h-pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt
- IUPAC
- hexasodium;5-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
名称と別名
85959-09-71H-Pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt1H-Pyrazole-3-carboxylic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium saltRefChem:438997288-999-1EINECS 288-999-11H-Pyrazole-3-carboxylic acid, 4,4'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo))bis(4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodiumsalt
データベース識別子
- CAS
85959-09-7- PubChem CID
- 56841109
- EC Number
- 288-999-1
物性
構造計算による物性
- 極性表面積
- 708 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 40
- 回転可能結合数
- 18
- 重原子数
- 108
- 形式電荷
- 0
- 複雑度
- 3,640
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (17 of 17) of all reports.
Not Classified
Aggregated GHS information provided per 17 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1H-Pyrazole-3-carboxylic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt
1H-Pyrazole-3-carboxylic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety Information
IMAP assessments - 1H-Pyrazole-3-carboxylic acid, 4,4'-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[4,5-dihydro-5-oxo-1-(4-sulfophenyl)-, sodium salt: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
関連反応
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現在のフィルター条件では反応記録がありません。
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