1.0 2010-04-08 22:12:41 UTC 2015-07-20 23:33:24 UTC FDB016852 C.I. Pigment Yellow 100 FDA permitted colourant for food and food contact paper or board C.I. Pigment Yellow 100, 9CI C16H12AlN4O9S2 495.399 494.986107823 aluminium(3+) ion 5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid aluminium(3+) ion 5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazole-3-carboxylic acid 12225-21-7 [Al+3].OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O InChI=1S/C16H12N4O9S2.Al/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;+3/b18-17+; WNRFZAWQDVGTLD-ZAGWXBKKSA-N belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Aromatic heteromonocyclic compounds 1-sulfo,2-unsubstituted aromatic compounds Azacyclic compounds Azo compounds Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic aluminium salts Organic cations Organic oxides Organooxygen compounds Organopnictogen compounds Organosulfonic acids Pyrazole carboxylic acids and derivatives Sulfonyls 1-sulfo,2-unsubstituted aromatic compound Aromatic heteromonocyclic compound Arylsulfonic acid or derivatives Azacycle Azo compound Benzenesulfonate Benzenesulfonyl group Benzenoid Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic aluminium salt Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Phenylpyrazole Pyrazole-3-carboxylic acid or derivatives Pyrazole-5-carboxylic acid or derivatives Sulfonyl logp -0.39 ALOGPS logs -3.30 ALOGPS solubility 2.35e-01 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic -3.9 ChemAxon pka_strongest_basic -0.91 ChemAxon iupac aluminium(3+) ion 5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid ChemAxon average_mass 495.399 ChemAxon mono_mass 494.986107823 ChemAxon smiles [Al+3].OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O ChemAxon formula C16H12AlN4O9S2 ChemAxon inchi InChI=1S/C16H12N4O9S2.Al/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;+3/b18-17+; ChemAxon inchikey WNRFZAWQDVGTLD-ZAGWXBKKSA-N ChemAxon polar_surface_area 208.81 ChemAxon refractivity 108.1 ChemAxon polarizability 42.94 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 4 ChemAxon physiological_charge -4 ChemAxon formal_charge 3 ChemAxon Specdb::CMs 45519 HMDB37722 #<Reference:0x000055ce32224240>