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1,4-Benzenedisulfonic acid, 2-((4-((4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-, potassium sodium salt (1:?:?)

HCID 166395
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Basic information

CAS
72987-16-7
Standard SMILES
Nc1c(S(=O)(=O)[O-])cc(NC2CCC(Nc3nc(F)nc(Nc4cc(S(=O)(=O)[O-])ccc4S(=O)(=O)[O-])n3)CC2)c2c1C(=O)c1ccccc1C2=O.[K+].[Na+]
InChIKey
GAMLGDIDSXFYEU-UHFFFAOYSA-K
Molecular formula
C29H23FKN7NaO11S3-
Average molar mass
822.8 g/mol
Monoisotopic mass
822.01364702

Names & identifiers

Preferred name
1,4-Benzenedisulfonic acid, 2-((4-((4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-, potassium sodium salt (1:?:?)
IUPAC
potassium;sodium;2-[[4-[[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
English name
2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulpho-1-anthryl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulphonic acid, potassium sodium salt
Molecular formula
C58H46F2K3N14Na3O22S6
Molecular weight
1707.7174564

Names & synonyms

72987-16-7EINECS 277-179-91,4-Benzenedisulfonic acid, 2-((4-((4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-, potassium sodium salt (1:?:?)2-((4-((4-((4-Amino-3-sulfo-1-anthraquinonyl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-1,4-benzenedisulfonic acid, sodium potassium salt1,4-Benzenedisulfonic acid, 2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:?:?)RefChem:730802-((4-((4-((4-Amino-9,10-dihydro-9,10-dioxo-3-sulpho-1-anthryl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)benzene-1,4-disulphonic acid, potassium sodium salt1,4-Benzenedisulfonic acid, 2-((4-((4-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-, potassium sodium salt1,4-Benzenedisulfonic acid, 2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-, potassium sodium saltDTXSID80904875GAMLGDIDSXFYEU-UHFFFAOYSA-K2-[[4-[[4-[(4-Amino-3-sulfo-1-anthraquinonyl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1,4-benzenedisulfonic acid,sodium potassium salt
Show more names
2-[[4-[[4-[(4-Amino-3-sulfo-1-anthraquinonyl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1,4-benzenedisulfonic acid, sodium potassium salt1,4-Benzenedisulfonic acid, 2-4-4-(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)aminocyclohexylamino-6-fluoro-1,3,5-triazin-2-ylamino-, potassium sodium salt2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulpho-1-anthryl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulphonic acid, potassium sodium salt1,4-Benzenedisulfonicacid,2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-,potassium sodium salt (1:?:?)

Database identifiers

CAS
72987-16-7
PubChem CID
166395
DTXSID
DTXSID80904875
EC Number
277-179-9

Properties

Computed structural properties

Topological polar surface area
332 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
19
Rotatable bonds
6
Heavy atoms
53
Formal charge
-1
Complexity
1,590

Physicochemical properties

Density
1.63 · 1.63[at 20℃]
EPA Substance Registry System
1 · 1,4-Benzenedisulfonic acid, 2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (72987-16-7)
TSCA
TSCA listed
REACH Registrations
Active

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 ClassificationNot Classified

Hazard information

Regulatory Information · 3 items

Chemical: 1,4-Benzenedisulfonic acid, 2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-, potassium sodium salt

REACH registered substance: 2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulpho-1-anthryl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulphonic acid, potassium sodium salt (EC: 277-179-9)

1,4-Benzenedisulfonic acid, 2-4-4-(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)aminocyclohexylamino-6-fluoro-1,3,5-triazin-2-ylamino-, potassium 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.

Hazard Classes and CategoriesNot Classified

Safety data

tsca
TSCA listed
REACH Registrations
Active

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,4-Benzenedisulfonic acid, 2-[[4-[[4-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]cyclohexyl]amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:?:?): ACTIVE

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