7-Benzothiazolesulfonic acid, 2-(4-(2-(1-(((2-methoxy-5-methyl-4-sulfophenyl)amino)carbonyl)-2-oxopropyl)diazenyl)phenyl)-6-methyl-, ammonium sodium salt (1:1:1)

HCID 175115

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Basic information

CAS: 72705-24-9
Standard SMILES: COc1cc(S(=O)(=O)[O-])c(C)cc1NC(=O)C(N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1)C(C)=O.[NH4+].[Na+]
InChIKey: BPSOMXDZJFRMBW-UHFFFAOYSA-M
Molecular formula: C26H26N5NaO9S3
Average molar mass: 671.7 g/mol
Monoisotopic mass: 671.07903523

Names & identifiers

Preferred name: 7-Benzothiazolesulfonic acid, 2-(4-(2-(1-(((2-methoxy-5-methyl-4-sulfophenyl)amino)carbonyl)-2-oxopropyl)diazenyl)phenyl)-6-methyl-, ammonium sodium salt (1:1:1)
IUPAC: azanium;sodium;2-[4-[[1-(2-methoxy-5-methyl-4-sulfonatoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

Names & synonyms

72705-24-9EINECS 276-770-9DTXSID408902407-Benzothiazolesulfonic acid, 2-(4-(2-(1-(((2-methoxy-5-methyl-4-sulfophenyl)amino)carbonyl)-2-oxopropyl)diazenyl)phenyl)-6-methyl-, ammonium sodium salt (1:1:1)7-Benzothiazolesulfonic acid, 2-(4-((1-(((2-methoxy-5-methyl-4-sulfophenyl)amino)carbonyl)-2-oxopropyl)azo)phenyl)-6-methyl-, monoammonium monosodium salt7-Benzothiazolesulfonic acid, 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methyl-, monoammonium monosodium salt7-Benzothiazolesulfonic acid, 2-[4-[2-[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]phenyl]-6-methyl-, ammonium sodium salt (1:1:1)RefChem:105819DTXCID101079180C.I. DIRECT YELLOW 157Ammonium sodium 2-(4-((1-(((2-methoxy-5-methyl-4-sulphonatophenyl)amino)carbonyl)-2-oxopropyl)azo)phenyl)-6-methylbenzothiazole-7-sulphonateNS00019445

Show more names

Ammonium sodium 2-(4-{[1-(2-methoxy-5-methyl-4-sulfonatoanilino)-1,3-dioxobutan-2-yl]diazenyl}phenyl)-6-methyl-1,3-benzothiazole-7-sulfonate (1/1/1)

Database identifiers

CAS: 72705-24-9
PubChem CID: 175115
DTXSID: DTXSID40890240
EC Number: 276-770-9

Properties

Computed structural properties

Topological polar surface area: 253 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 13
Rotatable bonds: 7
Heavy atoms: 44
Formal charge: 0
Complexity: 1,200

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (119 of 119) of all reports.

Not Classified

Aggregated GHS information provided per 119 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 7-Benzothiazolesulfonic acid, 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methyl-, monoammonium monosodium salt

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

REACH registered substance: Ammonium sodium 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulphonatophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate (EC: 276-770-9)

Other Safety InformationIMAP assessments - 7-Benzothiazolesulfonic acid, 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methyl-, monoammonium monosodium salt: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

Chemistry & industry

Uses & manufacturing

General Manufacturing Information7-Benzothiazolesulfonic acid, 2-[4-[2-[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]phenyl]-6-methyl-, ammonium sodium salt (1:1:1): ACTIVE

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