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Showing structure for CHEM044884: (+/-)-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-ol
15036415 -OEChem-10101916023D 28 29 0 1 0 0 0 0 0999 V2000 -0.4091 -0.4105 -2.6373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 2.3470 0.2110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -3.4986 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 0.1353 0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 1.2903 0.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 1.5823 -0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -1.5943 0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7022 -1.1269 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -0.6101 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -2.9941 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 -0.0258 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -0.2803 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 0.8889 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 0.6342 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 0.2992 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 1.2188 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 2.1448 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -1.7544 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -0.9951 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.8695 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -3.6979 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -2.9689 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -0.7213 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 1.3459 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 0.8819 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -0.5100 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 -3.5492 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 3.2110 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 17 2 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 17 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15036415 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 49 20 47 32 44 28 19 10 17 6 38 5 51 2 40 36 33 45 23 50 37 11 12 29 4 52 27 30 8 35 43 9 46 26 22 15 21 7 31 48 3 42 34 24 18 39 16 14 25 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.18 10 0.28 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.04 16 0.18 17 0.37 2 -0.18 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.15 3 -0.68 4 0.31 5 -0.71 6 -0.57 7 0.14 8 0.26 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 3 donor 3 4 6 15 cation 3 5 6 17 cation 5 4 5 6 15 17 rings 6 9 11 12 13 14 16 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> 1 > <PUBCHEM_CONFORMER_ID> 00E56FFF00000001 > <PUBCHEM_MMFF94_ENERGY> 33.2173 > <PUBCHEM_FEATURE_SELFOVERLAP> 33.217 > <PUBCHEM_SHAPE_FINGERPRINT> 12173636 292 18338795740086827164 12633257 1 17532367569673978041 128993 33 18187651370286229540 14142880 1 17970900291952527940 14386348 128 18186805811510923444 14817 1 11991143258462442119 15309172 13 18259983781731943477 15422964 175 8862944969886449976 15775835 57 18272367555399751292 15906896 17 18200589332004837527 16945 1 18048868603072094287 17134986 127 18409732833171125504 18981168 100 18198052771780419864 20645476 183 17917135114289405039 21041028 32 17471848109060900130 21524375 3 18335699425228052018 22892500 29 17974008349689668853 23175994 123 17757275873123771874 23419403 2 17177771767271644930 23598291 2 17698703836492168663 25 1 18410857616502600208 298252 57 17418093187241856510 3060560 45 18268710498194983054 31174 14 17607522432391050003 3286 77 17680426641829334515 430814 3 18272367538203674610 474 4 18338234834991863809 549884 4 17988918994246217472 6338986 31 9367345937702325777 7364860 26 18049445838071073739 74978 22 18339637949425692704 81228 2 17829327235016220114 8272917 22 18123755249313526865 9981440 41 17127295615270583488 9999458 23 18264779748526042311 > <PUBCHEM_SHAPE_MULTIPOLES> 332.78 5.27 2.97 1.59 1.16 2.16 -1.01 -5.21 0.45 -0.62 0.33 0.43 0.17 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.567 > <PUBCHEM_SHAPE_VOLUME> 194.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044884: (+/-)-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-ol