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| CAS No.: | 4553-89-3 |
|---|---|
| Name: | disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate |
| Molecular Structure: | |
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|
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| Formula: | C27H20N4O9S2.2Na |
| Molecular Weight: | 652.56300 |
| Synonyms: | 1-Naphthalenesulfonicacid, 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bis-,disodium salt (9CI);C.I. Food Brown 3, disodium salt(8CI);Brown HT;Edicol Brown HT;Hexacol Chocolate Brown HT; |
| EINECS: | 224-924-0 |
| Density: | 0.816[at 20℃] |
| Solubility: | 99.418g/L at 25℃ |
| PSA: | 241.29000 |
| LogP: | 7.69710 |
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Chemistry
Molecular Formula: C27H18N4Na2O9S2
Molar mass: 652.56276 g/mol
EINECS: 224-924-0
Appearance: Brown powder or granules
Solubility: Soluble in water, Not soluble in ethanol
Structure of C.I. Food Brown 3, disodium salt (4553-89-3):
H-Bond Donor: 3
H-Bond Acceptor: 13
IUPAC Name: Disodium
4-[(2E)-2-[(5E)-3-(hydroxymethyl)-2,
6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-
ylidene]hydrazinyl]naphthalene-1-sulfonate
Canonical SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=
C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+]
Isomeric SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3\C=C(C(=O)/C(=N\NC4=CC=C(C5=
CC=CC=C54)S(=O)(=O)[O-])/C3=O)CO.[Na+].[Na+]
InChI: InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,
36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,
39)40)19-8-4-2-6-17(19)21;;/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,
40);;/q;2*+1/p-2/b30-22+,31-25+;;
InChIKey: TUQJHVRCALPCHU-CRVUNLCOSA-L
Uses
C.I. Food Brown 3, disodium salt (4553-89-3) can be used of edible brown pigment.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 220mg/kg (220mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA | Food and Cosmetics Toxicology. Vol. 4, Pg. 143, 1966. |
| mouse | LD50 | oral | > 2gm/kg (2000mg/kg) | Food and Cosmetics Toxicology. Vol. 4, Pg. 143, 1966. | |
| rat | LD50 | intraperitoneal | 375mg/kg (375mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA | Food and Cosmetics Toxicology. Vol. 4, Pg. 143, 1966. |
| rat | LD50 | oral | > 2gm/kg (2000mg/kg) | Food and Cosmetics Toxicology. Vol. 4, Pg. 143, 1966. |
Safety Profile
Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of NOx, Na2O, and SOx.
Specification
C.I. Food Brown 3, disodium salt (4553-89-3) also can be called Hned potravinarska 3 [Czech] ; C.I. Food Brown 3 ; Certicol Brown N Extra ; Brown HT ; Hexacol Brown HT ; Hned potravinarska 3 .