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Diss Factsheets

Reference substances

Reference substances

IUPAC name:
ammonium sodium 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulphonatophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate

Inventory

EC number:
276-770-9
EC name:
Ammonium sodium 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulphonatophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate
CAS number:
72705-24-9
CAS number:
72705-24-9
Synonyms
Names:
7-Benzothiazolesulfonic acid, 2-[4-[[1-[[(2-methoxy-5-methyl- 4-sulfophenyl)amino]carbonyl]-2-oxopropyl]azo ]phenyl]-6-methyl-, monoammonium monosodium salt
Identifier:
IUPAC name
ammonium sodium (E)-2-(4-((1-(2-methoxy-5-methyl-4-sulfonatophenylamino)-1,3-dioxobutan-2-yl)diazenyl)phenyl)-6-methylbenzo[d]thiazole-7-sulfonate
Identifier:
IUPAC name
ammonium sodium 2-[4-(2-{1-[(2-methoxy-5-methyl-4-sulfonatophenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
Identifier:
IUPAC name
ammonium sodium 2-[4-({1-[(2-methoxy-5-methyl-4-sulfonatophenyl)carbamoyl]-2-oxopropyl}diazenyl)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
Identifier:
other: Molecular formula
C26H22N4O9S3.H4N.Na
Identifier:
other: Molecular formula
C26H24N4O9S3.H3N.Na C26H26N5NaO9S3
Identifier:
other: SMILES notation
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C(=C4)C)S(=O)(=O)[O-])OC)S(=O)(=O)[O-].[NH4+].[Na+]
Identifier:
other: SMILES notation
Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c3ccc(cc3)/N=N/C(C(=O)C)C(=O)Nc4cc(c(cc4OC)S(=O)(=O)[O-])C.[NH4+].[Na+]
Identifier:
other: InChl
InChI=1/C26H24N4O9S3.H3N.Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);1H3;/q;;+1/p-1/b30-29+;;
Identifier:
other: InChl
InChI=1S/C26H24N4O9S3.H3N.Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);1H3;/q;;+1/p-1/b30-29+;;
Identifier:
other: internal name
Jaune Cellusol 6J
Identifier:
other:
Jaune Direct P6J
Identifier:
other: SMILES notation
[Na+].[O-]S(=O)(=O)c1c(cc(c(OC)c1)NC(=O)C(/N=N/c4ccc(c2nc3ccc(c(c3s2)S([O-])(=O)=O)C)cc4)C(=O)C)C.[NH4+]
ammonium sodium 2-[4-({1-[(2-methoxy-5-methyl-4-sulfonatophenyl)carbamoyl]-2-oxopropyl}diazenyl)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

Molecular and structural information

Molecular formula:
C26H24N4O9S3.H3N.Na
Molecular weight:
671.697
SMILES notation:
[NH4+].[Na+].[O-]S(=O)(=O)c1cc(OC)c(cc1C)NC(=O)C(N=Nc2ccc(cc2)c3nc4ccc(C)c(c4s3)S([O-])(=O)=O)C(C)=O
InChl:
InChI=1/C26H24N4O9S3.H3N.Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);1H3;/q;;+1/p-1
Structural formula:
Chemical structure

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