1.0 2011-09-21 00:09:32 UTC 2015-10-09 22:29:36 UTC FDB022173 Hematoporphyrin IX Iron-free derivatives of heme with 4 methyl groups, 2 hydroxyethyl groups and 2 propionic acid groups attached to the pyrrole rings. Some of these phosphosensitizing agents are used in the phototherapy of malignant neoplasms. -- Pubchem [HMDB] 1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionate 1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic acid 1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionate 1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic acid 1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionate 1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acid 7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionate 7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acid haematoporphyrin Hematoporphyrin Hematoporphyrin IX HP HpIX Photodyn C34H38N4O6 598.6887 598.279134968 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid 14459-29-1 CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- QXNKGOQXMZXHIB-AMPAVEGJSA-N belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Porphyrins Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Solid logp 2.74 ALOGPS logs -4.21 ALOGPS solubility 3.73e-02 g/l ALOGPS logp 4.85 ChemAxon pka_strongest_acidic 3.47 ChemAxon pka_strongest_basic 4.88 ChemAxon iupac 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid ChemAxon average_mass 598.6887 ChemAxon mono_mass 598.279134968 ChemAxon smiles CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C ChemAxon formula C34H38N4O6 ChemAxon inchi InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- ChemAxon inchikey QXNKGOQXMZXHIB-AMPAVEGJSA-N ChemAxon polar_surface_area 172.42 ChemAxon refractivity 166.91 ChemAxon polarizability 69.32 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10021 Specdb::CMs 37685 Specdb::CMs 462499 Specdb::CMs 462500 Specdb::CMs 462501 Specdb::CMs 462502 Specdb::CMs 462503 Specdb::CMs 462504 Specdb::CMs 462505 Specdb::CMs 462506 Specdb::CMs 462507 Specdb::CMs 462508 Specdb::CMs 462509 Specdb::CMs 462510 Specdb::CMs 462511 Specdb::CMs 462512 Specdb::CMs 462513 Specdb::CMs 462514 Specdb::CMs 462515 Specdb::CMs 462516 Specdb::CMs 462517 Specdb::CMs 462518 Specdb::CMs 462519 Specdb::CMs 462520 Specdb::CMs 462521 Specdb::MsMs 288130 Specdb::MsMs 288131 Specdb::MsMs 288132 Specdb::MsMs 327151 Specdb::MsMs 327152 Specdb::MsMs 327153 Specdb::MsMs 3054077 Specdb::MsMs 3054078 Specdb::MsMs 3054079 Specdb::MsMs 3117069 Specdb::MsMs 3117070 Specdb::MsMs 3117071 HMDB00668 #<Reference:0x000056127133b498> #<Reference:0x000056127133ade0> #<Reference:0x000056127133a548> #<Reference:0x0000561271339b98> #<Reference:0x00005612713391e8> #<Reference:0x00005612713383d8> #<Reference:0x0000561271337bb8> #<Reference:0x00005612713375c8> #<Reference:0x0000561271337028> #<Reference:0x0000561271336bf0> #<Reference:0x0000561271336970> 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