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Showing structure for T3D4497: Diphenylamine
11487 -OEChem-09042104433D 24 25 0 0 0 0 0 0 0999 V2000 0.0001 -1.0403 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -0.4737 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -0.4746 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -1.1518 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -1.1518 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 0.7649 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 0.7647 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -0.5913 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.5913 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 1.3255 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 1.3252 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 0.6473 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 0.6471 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.0565 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -2.1172 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -2.1170 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 1.3053 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 1.3052 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -1.1193 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 -1.1191 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 2.2876 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 2.2872 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 1.0833 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 1.0830 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11487 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.6 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.4 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 0.1 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.1 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 6 2 4 6 8 10 12 rings 6 3 5 7 9 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00002CDF00000001 > <PUBCHEM_MMFF94_ENERGY> 50.2761 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410852165888570560 11031198 65 18202566193913573948 11132069 177 18113899368689378549 11471102 20 18202845452787379904 11615757 297 17704075109464979531 12654215 9 18343579621349356880 12932764 1 18410852165888622534 13296908 3 18411136939405146978 14144814 61 18040431075183557443 14325111 11 18410291414958099495 15219456 202 18412826888787581710 15653759 3 18261112980162951080 17844478 74 18408609175189771193 18175812 5 18410857672242171263 18186145 218 18202571665570195970 200 152 17632852032236825327 20201158 50 18343302543875857862 20279233 1 18410573989446593826 20528008 55 18408600366549366239 20645477 70 17988646246679969294 23402539 116 18114453543813695502 23402655 69 18060417993221638772 23559900 14 18260547775605244766 4028521 119 18261663788813779437 474 4 15911613943905547066 6333449 129 18335136497213424295 69090 78 18343578568840036311 7364860 26 18117833300739708026 74978 22 15697706116536445606 77492 1 15769777948385756491 81228 2 17692796503760752746 > <PUBCHEM_SHAPE_MULTIPOLES> 262.55 7.7 1.4 0.83 0 0.09 0 0.87 0 0 0 0 0.07 0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 562.307 > <PUBCHEM_SHAPE_VOLUME> 144.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4497: Diphenylamine