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Showing structure for CHEM044061: 1,3,6,8-tetrabromopyrene
67188 -OEChem-10101915273D 26 29 0 0 0 0 0 0 0999 V2000 3.8977 -2.7824 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 -2.7825 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 2.7825 -0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 2.7824 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 1.2251 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 -1.2251 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 2.4290 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 2.4290 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.4290 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -1.2083 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -1.2083 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 1.2083 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 3.3989 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 3.3990 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -3.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -3.3990 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 0.0000 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 0.0000 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67188 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.11 17 0.11 18 0.11 19 -0.15 2 -0.11 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.11 4 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 6 5 6 7 8 11 12 rings 6 5 6 9 10 13 14 rings 6 5 7 9 15 17 19 rings 6 6 8 10 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001067400000001 > <PUBCHEM_MMFF94_ENERGY> 73.0079 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.729 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410575084664014339 10608611 8 18410572889935134944 10616163 171 18411703205078576196 10863032 1 18411419509593340877 10967382 1 18122343746491466374 1100329 8 18266459797802975497 11132069 177 18339355249839899328 11680986 33 18409730651211590776 12403259 226 18410570686616632770 12553582 1 17979910832765522303 13140716 1 18410573942201778504 14178342 30 18338784719380470752 14223421 5 18410856602594743778 14790565 3 18338529598138835364 15042514 8 18265897951915255099 15196674 1 18410575088958046212 15442244 35 18410855417416034634 15536298 74 18342458144989673858 16945 1 18410575088958046214 17492 89 18410572902878669802 17804303 29 18266745675427346870 19591789 44 18410577287981756486 20510252 161 18270966872312466473 20691752 17 17530963574876561626 20739085 24 18119275920267329985 20905425 154 18341618169287120646 21267235 1 18410582781244882599 21501502 16 18410575088958046212 221490 88 18409454695458201234 2334 1 18410855494487900167 23366157 5 18114181939199117718 23402539 116 17982728872762498919 23463225 33 18409166589046294954 23558518 356 18261116300526163763 23559900 14 18270113510050951522 238 59 17322630165120501309 2748010 2 18410855464423129199 335352 9 18122624955127431605 34934 24 18193269694130415515 350125 39 18410579495620969681 4409770 3 17032739440748345334 5104073 3 18410856559639790504 59755656 215 18193837274122145551 7097593 13 17826216407415654618 7364860 26 18412825790014393216 7832392 63 18339358548496316091 8809292 202 18262806142149593059 9709674 26 18341050726808645519 9981440 41 18120369015693474968 > <PUBCHEM_SHAPE_MULTIPOLES> 435.36 7.53 4.21 0.64 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 939.751 > <PUBCHEM_SHAPE_VOLUME> 244.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044061: 1,3,6,8-tetrabromopyrene
