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Showing structure for CHEM045241: 5-amino-2-(p-aminoanilino)benzenesulphonic acid
67070 -OEChem-10101916133D 32 33 0 0 0 0 0 0 0999 V2000 2.1864 2.0168 -0.3035 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 2.6900 1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 2.2800 -0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 2.4179 -1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 0.5076 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -2.6972 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8024 -0.5575 -0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 -0.2806 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 0.2925 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -0.5092 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 0.2394 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.6598 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -1.8862 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -2.4615 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 0.9056 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -0.6917 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 -0.2904 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0457 0.6406 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -0.9565 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 1.4385 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 -0.0817 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -2.1351 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 -3.5326 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 1.6327 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 -1.2081 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7884 1.1663 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 -1.6803 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -2.2815 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -3.6957 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 2.4276 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 -0.0759 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 -1.2335 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 30 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67070 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 8 4 3 7 9 2 10 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 1.49 10 -0.15 11 0.1 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.68 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.65 30 0.5 31 0.4 32 0.4 4 -0.65 5 -0.6 6 -0.9 7 -0.9 8 0.1 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 4 1 2 3 4 anion 6 11 15 16 17 18 19 rings 6 8 9 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000105FE00000001 > <PUBCHEM_MMFF94_ENERGY> 79.3873 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.951 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17458350689186798539 10989021 7 18337389348777125800 11471102 20 18334858311670063306 11578080 2 17986083271953754193 12236239 1 18202565051415551179 12553582 1 18191863418711673482 12730499 353 18264216983308812835 12916754 54 18410009923561161967 13009979 54 17916313744469567386 13533116 47 18413107290797993363 13862211 1 18263081012216176010 14251717 144 18408884044475118978 15442244 35 18268996396987976057 15536298 74 18342738528664928712 1813 80 18197507225024426110 18186145 218 17967527970016123995 18222031 100 18339638915603923914 19422 9 18272371966816162115 200 152 18342452613314701635 20559304 39 18272368667864482624 20612939 158 18407763637873535780 20645477 70 18333728031155035127 20671657 1 18342175600239123946 21267235 1 18342183215396091879 21634736 98 18341610442710007518 221490 88 18335148621373877347 2255824 54 18409732863352103502 22854114 111 18410015459204482689 23402539 116 18194398888562608426 23558518 356 17682115818112888106 23559900 14 18335416885479097699 23598291 2 18271253724540563657 2748010 2 17974304401927884930 3060560 45 18408888472918704478 312423 11 18272381858204713003 3286 77 18334295331625503983 42630746 31 18410853291581120970 474 4 18189899888533748261 5104073 3 18272092699726871179 5281201 14 18186798063426643725 67856867 119 18271234019072347912 6992083 37 17912097048557401329 7364860 26 18413668028347287720 7471813 234 18201710717695297521 8272917 22 18408889550791887389 84936 182 18200876304613826048 9709674 26 18261678176917622483 9971528 1 18341889650355078770 9981440 41 17764577016884348264 > <PUBCHEM_SHAPE_MULTIPOLES> 362.31 9.02 2.83 0.95 9.47 0.62 0 -2.24 0.94 -4.39 0.03 0.29 0.29 -0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 765.999 > <PUBCHEM_SHAPE_VOLUME> 203.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045241: 5-amino-2-(p-aminoanilino)benzenesulphonic acid
