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Showing structure for T3D4873: (±)-2-(1-Methylpropyl)-4,6-dinitrophenol
6950 -OEChem-09042104433D 29 29 0 1 0 0 0 0 0999 V2000 0.4439 2.5457 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 1.4774 0.2080 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9357 3.0588 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 -3.7033 -0.0372 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1702 -3.1412 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 1.8510 0.0602 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9620 -2.8398 0.0430 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5160 0.6163 -0.4565 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0554 0.2393 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 0.1299 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 0.0877 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.2286 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -1.1022 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 0.6404 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 0.8634 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -1.4674 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -0.4847 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 1.7030 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 0.4743 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -0.9655 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 0.4374 -2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.4442 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 -1.0066 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -1.8560 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 0.3474 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 1.7326 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 0.2261 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -0.7727 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 2.6599 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 6950 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 5 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.53 12 0.08 13 -0.15 15 0.13 16 0.13 17 -0.15 2 -0.52 24 0.15 28 0.15 29 0.45 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 11 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 9 12 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00001B2600000001 > <PUBCHEM_MMFF94_ENERGY> 55.5954 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.906 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18193844730095499015 11680611 10 18188765192691931216 116883 192 18126011708924245855 12553582 1 17905333179668138886 12716301 132 18411706503940669674 13140716 1 18122345945794414083 13538477 17 18187363263905952460 14022347 108 17974870658621625850 14817 1 15798836980235920640 15279308 132 18270402664191791048 15309172 13 18338251357551664433 16752209 62 18336264647240382135 16945 1 18338238266221866030 193761 8 17978517751665265269 19591789 44 18194418705288374711 20388701 513 18125996307144960026 20510252 161 18343587360237112776 20645476 183 18042425593782294316 20645477 70 17756429262582767829 20711985 344 18192445270910772198 21524375 3 18128532674105892277 21650355 55 18049979371904060154 22112679 90 17967526922139153212 23184049 29 18121492724655189032 2334 1 18338241453309321143 23402539 116 18198885063343713375 23419403 2 13394930860723453135 23493267 7 17461189602286957440 23526113 38 17631469886170504190 23557571 272 18199479942548392444 23559900 14 18271258119341699494 23598291 2 17530971289170601540 23598294 1 18262528107647220034 257057 1 17690266531794438970 2748010 2 18265627476354577071 305870 269 18050558556475332712 3071541 236 18335971043270382531 34934 24 17403176392187281838 352729 6 18409454699810775101 43471831 8 18192714436489769105 458136 41 17906480747621303137 58807428 26 18194107534775605898 5902787 121 17471001949070066850 7364860 26 17548128931403011145 77492 1 17603865641706505252 81228 2 18269840985211300227 84936 182 17696466291353679265 88987 49 18409731789889796100 > <PUBCHEM_SHAPE_MULTIPOLES> 310.54 4.62 3.57 1.14 1.85 1.85 -0.17 -1.09 -0.63 -3.71 -0.05 1.59 -0.1 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.03 > <PUBCHEM_SHAPE_VOLUME> 177.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4873: (±)-2-(1-Methylpropyl)-4,6-dinitrophenol