1.0 2010-04-08 22:12:31 UTC 2015-07-20 23:31:05 UTC FDB016590 C.I. Food Brown 3 Food colourant. Prohibited in USA, France, Norway and Sweden 4,4'-[[2,4-Dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bis-1-naphthalenesulfonic acid, 9CI Brown HT C.I. 20285 Chocolate brown HT E155 C27H20N4O9S2 608.599 608.067169638 4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid 4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid 4553-89-3 OCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O InChI=1S/C27H20N4O9S2/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/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)/b30-28+,31-29+ ZMJZWRQKSFYRJU-FUEWEDNTSA-N belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 1-naphthalene sulfonates Organic compounds Benzenoids Naphthalenes Naphthalene sulfonic acids and derivatives Aromatic homopolycyclic compounds 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aromatic alcohols Azo compounds Benzyl alcohols Hydrocarbon derivatives Organic oxides Organopnictogen compounds Organosulfonic acids Primary alcohols Propargyl-type 1,3-dipolar organic compounds Resorcinols Sulfonyls 1-naphthalene sulfonate 1-naphthalene sulfonic acid or derivatives 1-sulfo,2-unsubstituted aromatic compound Alcohol Aromatic alcohol Aromatic homopolycyclic compound Arylsulfonic acid or derivatives Azo compound Benzyl alcohol Hydrocarbon derivative Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Phenol Primary alcohol Propargyl-type 1,3-dipolar organic compound Resorcinol Sulfonyl logp 0.99 ALOGPS logs -4.06 ALOGPS solubility 5.28e-02 g/l ALOGPS logp 1.56 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.86 ChemAxon iupac 4-[(E)-2-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl]naphthalene-1-sulfonic acid ChemAxon average_mass 608.599 ChemAxon mono_mass 608.067169638 ChemAxon smiles OCC1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C(O)C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)=C1O ChemAxon formula C27H20N4O9S2 ChemAxon inchi InChI=1S/C27H20N4O9S2/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/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)/b30-28+,31-29+ ChemAxon inchikey ZMJZWRQKSFYRJU-FUEWEDNTSA-N ChemAxon polar_surface_area 218.87 ChemAxon refractivity 159.62 ChemAxon polarizability 60.11 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 5 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20189 Specdb::CMs 45436 Specdb::CMs 495188 Specdb::CMs 495189 Specdb::CMs 495190 Specdb::CMs 495191 Specdb::CMs 495192 Specdb::CMs 495193 Specdb::CMs 495194 Specdb::CMs 495195 Specdb::CMs 495196 Specdb::CMs 495197 Specdb::CMs 495198 Specdb::CMs 495199 Specdb::CMs 495200 Specdb::CMs 495201 Specdb::CMs 495202 Specdb::CMs 495203 Specdb::CMs 495204 Specdb::CMs 495205 Specdb::CMs 495206 Specdb::CMs 495207 Specdb::CMs 495208 Specdb::CMs 495209 Specdb::CMs 495210 Specdb::MsMs 59586 Specdb::MsMs 59587 Specdb::MsMs 59588 Specdb::MsMs 115752 Specdb::MsMs 115753 Specdb::MsMs 115754 Specdb::MsMs 2753842 Specdb::MsMs 2753843 Specdb::MsMs 2753844 Specdb::MsMs 2951034 Specdb::MsMs 2951035 Specdb::MsMs 2951036 HMDB37512 #<Reference:0x000055ce31d67c98>