1.0 2010-04-08 22:09:15 UTC 2015-07-20 22:34:52 UTC FDB010700 C.I. Food Red 6 Wool dye. Delisted by FDA for use in food, drugs and cosmetics. [CCD] 3-Hydroxy-4-[(2,4,5-trimethylphenyl)azo]-2,7-naphthalenedisulfonic acid, 9CI C.I. 16155 FD and C Red No. 1 Ponceau 3R C19H18N2O7S2 450.485 450.05554232 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid 25738-43-6 CC1=CC(C)=C(C=C1C)\N=N\C1=C(O)C(=CC2=CC(=CC=C12)S(O)(=O)=O)S(O)(=O)=O InChI=1S/C19H18N2O7S2/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28)/b21-20+ OQQYJPVCDFFEIV-QZQOTICOSA-N belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 2-naphthalene sulfonates Organic compounds Benzenoids Naphthalenes Naphthalene sulfonic acids and derivatives Aromatic homopolycyclic compounds 1-sulfo,2-unsubstituted aromatic compounds 2-naphthalene sulfonic acids and derivatives Azo compounds Benzene and substituted derivatives Hydrocarbon derivatives Naphthols and derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Sulfonyls 1-sulfo,2-unsubstituted aromatic compound 2-naphthalene sulfonate 2-naphthalene sulfonic acid or derivatives 2-naphthol Aromatic homopolycyclic compound Arylsulfonic acid or derivatives Azo compound 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 Propargyl-type 1,3-dipolar organic compound Sulfonyl logp -0.07 ALOGPS logs -4.47 ALOGPS solubility 1.53e-02 g/l ALOGPS logp 1.73 ChemAxon pka_strongest_acidic -2.9 ChemAxon pka_strongest_basic 0.38 ChemAxon iupac 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid ChemAxon average_mass 450.485 ChemAxon mono_mass 450.05554232 ChemAxon smiles CC1=CC(C)=C(C=C1C)\N=N\C1=C(O)C(=CC2=CC(=CC=C12)S(O)(=O)=O)S(O)(=O)=O ChemAxon formula C19H18N2O7S2 ChemAxon inchi InChI=1S/C19H18N2O7S2/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28)/b21-20+ ChemAxon inchikey OQQYJPVCDFFEIV-QZQOTICOSA-N ChemAxon polar_surface_area 153.69 ChemAxon refractivity 115.18 ChemAxon polarizability 44.91 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 114698 Specdb::NmrOneD 114699 Specdb::NmrOneD 114700 Specdb::NmrOneD 114701 Specdb::NmrOneD 114702 Specdb::NmrOneD 114703 Specdb::NmrOneD 114704 Specdb::NmrOneD 114705 Specdb::NmrOneD 114706 Specdb::NmrOneD 114707 Specdb::NmrOneD 114708 Specdb::NmrOneD 114709 Specdb::NmrOneD 114710 Specdb::NmrOneD 114711 Specdb::NmrOneD 114712 Specdb::NmrOneD 114713 Specdb::NmrOneD 114714 Specdb::NmrOneD 114715 Specdb::NmrOneD 114716 Specdb::NmrOneD 114717 Specdb::MsMs 95646 Specdb::MsMs 95647 Specdb::MsMs 95648 Specdb::MsMs 159951 Specdb::MsMs 159952 Specdb::MsMs 159953 Specdb::MsMs 2298034 Specdb::MsMs 2298035 Specdb::MsMs 2298036 Specdb::MsMs 2636794 Specdb::MsMs 2636795 Specdb::MsMs 2636796 Specdb::CMs 10348 Specdb::CMs 42942 Specdb::CMs 133004 Specdb::CMs 140738 HMDB32738 #<Reference:0x000055ce32729c68>