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Showing structure for T3D1699: Chlorfenapyr
91778 -OEChem-10171908073D 34 35 0 0 0 0 0 0 0999 V2000 -3.2050 -2.9436 -0.5217 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 0.5472 0.3357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 -0.3143 0.2265 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 0.9191 1.6829 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 1.4942 -0.4142 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 2.3637 -0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 0.2147 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 -4.1037 -0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -0.7146 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -0.3558 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -1.8981 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 1.5918 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 -1.6703 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 -0.4088 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 0.4112 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 0.0637 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -0.5858 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 3.7415 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 0.3589 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.2903 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -3.1122 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 0.1819 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 4.5095 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 1.9375 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 1.6610 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 0.2082 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -0.9528 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 4.1177 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 3.8724 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 0.7267 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -0.4327 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 5.5768 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 4.1363 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 4.3781 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 21 3 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 22 2 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91778 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.06 10 -0.33 11 0.02 12 0.54 13 0.06 14 0.05 15 1.2 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.18 20 -0.15 21 0.54 22 0.18 26 0.15 27 0.15 3 -0.34 30 0.15 31 0.15 4 -0.34 5 -0.34 6 -0.56 7 0.05 8 -0.56 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 hydrophobe 1 6 acceptor 1 7 cation 1 8 acceptor 5 7 9 10 11 13 rings 6 14 16 17 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0001668200000001 > <PUBCHEM_MMFF94_ENERGY> 36.8417 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18342186545409484777 10498660 4 18411136918120260212 12236239 1 18040994077077785730 13140716 1 18126571356580663947 13583140 156 17240198837555667425 14178342 30 18272664449841726883 14790565 3 18341061739116037169 14955137 171 18121249629622241265 16752209 62 18269546303078837630 16945 1 18201157663778822123 20028762 73 17843968267966012943 20510252 161 18270117903523349488 20600515 1 18129959947779370692 20715895 44 17391337525738324453 2334 1 18196370540248493785 23366157 5 17682958060867142189 23402539 116 18271802471322123414 23419403 2 16046394290851287825 23557571 272 17986960841868240202 23558518 356 17827644647091556144 23559900 14 17988651783594225678 25147074 1 17983308315817572099 2748010 2 18270108149462280827 3250762 1 17690001137175024815 350125 39 18196379345490554859 59554788 170 18052553079585496423 59554788 191 18267020742566163655 77492 1 18040430036139439106 81228 2 17982992725378000810 90316 7 18335409167127578080 > <PUBCHEM_SHAPE_MULTIPOLES> 443.49 7.91 4.5 1.17 6.95 2.98 0.1 -1.19 1.5 -2.56 -2.41 0.29 0.3 -0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 923.991 > <PUBCHEM_SHAPE_VOLUME> 259.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1699: Chlorfenapyr