1.0 2020-04-20 17:19:16 UTC 2025-11-19 03:11:15 UTC FDB112159 Thyroxine C15H11I4NO4 776.87 776.686681525 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid levothyroxine N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 XUIIKFGFIJCVMT-LBPRGKRZSA-N belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Phenylalanine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic homomonocyclic compounds Amino acids Amphetamines and derivatives Aralkylamines Aryl iodides Carbonyl compounds Carboxylic acids Diarylethers Diphenylethers Hydrocarbon derivatives Iodobenzenes L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives O-iodophenols Organic oxides Organoiodides Organopnictogen compounds Phenol ethers Phenoxy compounds Phenylpropanoic acids 2-halophenol 2-iodophenol 3-phenylpropanoic-acid Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Aryl halide Aryl iodide Benzenoid Carbonyl group Carboxylic acid Diaryl ether Diphenylether Ether Halobenzene Hydrocarbon derivative Iodobenzene L-alpha-amino acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organohalogen compound Organoiodide Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenol ether Phenoxy compound Phenylalanine or derivatives Primary aliphatic amine Primary amine 2-halophenol Biogenic amines L-phenylalanine derivative Other amino acids iodophenol non-proteinogenic L-alpha-amino acid thyroxine thyroxine logp 1.15 ALOGPS logs -4.94 ALOGPS solubility 8.98e-03 g/l ALOGPS logp 3.73 ChemAxon pka_strongest_acidic 0.27 ChemAxon pka_strongest_basic 9.43 ChemAxon iupac (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid ChemAxon average_mass 776.87 ChemAxon mono_mass 776.686681525 ChemAxon smiles N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O ChemAxon formula C15H11I4NO4 ChemAxon inchi InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 ChemAxon inchikey XUIIKFGFIJCVMT-LBPRGKRZSA-N ChemAxon polar_surface_area 92.78 ChemAxon refractivity 126.79 ChemAxon polarizability 49.4 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 1276 Specdb::NmrTwoD 1237 Specdb::CMs 64449 Specdb::CMs 784595 Specdb::CMs 784596 Specdb::CMs 784597 Specdb::CMs 784598 Specdb::CMs 784599 Specdb::CMs 784600 Specdb::MsMs 424 Specdb::MsMs 425 Specdb::MsMs 426 Specdb::MsMs 261528 Specdb::MsMs 261529 Specdb::MsMs 261530 Specdb::MsMs 281460 Specdb::MsMs 281461 Specdb::MsMs 281462 Specdb::MsMs 450455 Specdb::MsMs 2227952 Specdb::MsMs 2233314 Specdb::MsMs 2235621 Specdb::MsMs 2252274 Specdb::MsMs 2254229 Specdb::MsMs 2254288 Specdb::MsMs 2256263 Specdb::MsMs 2256374 Specdb::MsMs 2258225 Specdb::MsMs 2258403 Specdb::MsMs 2260163 Specdb::MsMs 2681946 Specdb::MsMs 2681947 Specdb::MsMs 2681948 Specdb::MsMs 3027075 HMDB0000248 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823