Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Reference substances

Reference substances

Currently viewing:
IUPAC name:
tetrasodium 7-[(1E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate

Inventory

EC number:
474-870-9
EC name:
-
CAS number:
-
CAS number:
80156-97-4
Synonyms
Names:
Identifier:
CAS number
80156-97-4
Identifier:
CAS number
Not avilable
Identifier:
EC number
474-870-9
Identifier:
IUPAC name
tetrasodium 7-[(1E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate
Identifier:
IUPAC name
1,3,6-Naphthalenetrisulfonic acid, 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-, sodium salt
Identifier:
IUPAC name
Tetrasodium 7-[2-[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-1,3,6-naphthalenetrisulfonate
Identifier:
IUPAC name
tetrasodium;7-[(E)-[4-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-ureido-phenyl]azo]naphthalene-1,3,6-trisulfonate
Identifier:
other: Molecular formula
C28H20ClN9Na4O16S5
Identifier:
other: Molecular formula
C28H20ClN9Na4O16S5
Identifier:
other: Molecular formula
C28H20N9O16ClS5Na4
Identifier:
other: Molecular formula
C28H24ClN9O16S5.4Na
Identifier:
other: Molecular formula
Hill formula: C28H20ClN9Na4O16S5 CAS formula: C28H24ClN9O16S5.4Na
Identifier:
other: InChl
InChI=1S/C28H24ClN9O16S5.4Na/c29-25-34-27(31-15-1-4-17(5-2-15)55(40,41)8-7-54-59(51,52)53)36-28(35-25)32-16-3-6-20(21(11-16)33-26(30)39)37-38-22-13-19-14(10-24(22)58(48,49)50)9-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-6,9-13H,7-8H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36);;;;/q;4*+1/p-4/b38-37+;;;;
Identifier:
other: SMILES notation
O=C(N)NC1=CC(NC2=NC(NC3=CC=C(C=C3)S(CCOS(=O)(O[Na])=O)(=O)=O)=NC(Cl)=N2)=CC=C1/N=N/C4=CC(C(S(=O)(O[Na])=O)=CC(S(=O)(O[Na])=O)=C5)=C5C=C4S(=O)(O[Na])=O
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].NC(=O)NC1=CC(NC2=NC(Cl)=NC(NC3=CC=C(C=C3)S(=O)(=O)CCOS([O-])(=O)=O)=N2)=CC=C1\N=N\C1=CC2=C(C=C(C=C2C=C1S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3ccc(cc3)S(=O)(=O)CCOS(=O)(=O)[O-])n2)ccc1N=Nc4cc5c(cc(cc5cc4S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Tetrasodium 7-(4-(4-chloro-6-(4-(2-sulfooxyethanesulfonyl)ph enylamino)-1,3,5-triazin-2-ylamino)-2-ureido-phenylazo)napht halene-1,3,6-trisulfonate

Molecular and structural information

Molecular formula:
Hill formula: C28H20ClN9Na4O16S5
CAS formula: C28H24ClN9O16S5.4Na
Molecular weight:
ca. 1 026.3
SMILES notation:
C1(=CC=C(C=C1)[S](CCO[S]([O-])(=O)=O)(=O)=O)NC2=NC(=NC(=N2)Cl)NC5=CC=C(N=NC4=CC3=C(C=C(C=C3C=C4[S]([O-])(=O)=O)[S](=O)([O-])=O)[S]([O-])(=O)=O)C(=C5)NC(N)=O.[Na+].[Na+].[Na+].[Na+]
InChl:
InChI=1S/C28H24ClN9O16S5/c29-25-34-27(31-15-1-4-17(5-2-15)55(40,41)8-7-54-59(51,52)53)36-28(35-25)32-16-3-6-20(21(11-16)33-26(30)39)37-38-22-13-19-14(10-24(22)58(48,49)50)9-18(56(42,43)44)12-23(19)57(45,46)47/h1-6,9-13H,7-8H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36)/p-4/b38-37+
Structural formula:
Chemical structure

Related substances

Identifier:
CAS number
Identity:
94158-80-2