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Showing structure for CHEM042694: Tetrabromobisphenol S
170231 -OEChem-10101914413D 27 28 0 0 0 0 0 0 0999 V2000 -3.8594 -2.8690 0.9344 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 2.8691 0.9389 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 2.8750 0.9353 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -2.8749 0.9404 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.0001 -1.8364 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -1.2595 -2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 1.2593 -2.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 0.0038 1.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 -0.0036 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 0.0011 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -0.0012 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 1.2095 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -1.2095 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -1.2065 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 1.2064 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -1.2056 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 1.2056 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 1.2104 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -1.2104 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 0.0029 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -0.0028 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 2.1525 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -2.1500 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 -2.1514 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 2.1489 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 -0.9187 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 0.9189 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 170231 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.11 10 -0.01 11 -0.01 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.08 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.11 4 -0.11 5 1.32 6 -0.65 7 -0.65 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000298F700000001 > <PUBCHEM_MMFF94_ENERGY> 36.8519 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.764 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18267024036257161042 10498660 4 12823013080466081891 10928967 22 17095797707706199754 11370993 144 18337384916560683128 11552529 35 18339072795627092907 11578080 2 17240755250790970197 11640471 11 15625362533516434766 12107183 9 18050567335319700291 12160290 23 15553018125852179590 12363563 72 15430307074794362535 12403259 118 18130779070888058384 12403259 327 18266461992605227111 12507560 40 18273216361343750614 12553582 1 15647342900516251154 12596599 1 17822005406613772507 12633257 1 18194682570640195777 12714826 92 16226042228450414814 12892183 10 18338797917629841536 13103583 49 18191023409144617490 13533116 47 18407759235922850251 13583140 156 18337378388047187788 14178342 30 18261120664308219671 14251764 38 17986959544546479065 14289901 80 18410855498782867851 14341114 176 18411143502394795954 14341114 328 18270686488019799377 14420673 8 17974856059991091234 14950920 106 18262502780436098728 14955137 171 18272933787736464598 15209289 33 17749113240390503282 1813 80 16371017264747285526 18186145 218 13542473089293640876 20361792 2 15574716902085403831 20681677 274 18408318874171292522 20715895 44 17698166149769394337 20739085 24 18260258690600957556 20871999 31 8790887372043632107 21065198 57 18410855430063391059 21065199 12 18410855468718096723 21756936 100 17843396543509962600 21864079 5 16845288405717052864 23557571 272 18128560235523103381 23559900 14 17985852374748518463 2637199 183 12030972238571627719 3117164 225 18266458706881282552 312425 83 9871477516675122882 3737641 26 17170113625813517386 3797600 57 17915752078816816904 38570 142 18126579044736140888 392239 28 17763463211372990514 4280585 95 7996043884007179408 463206 1 13190615100698849689 474 4 14333408960504099819 49207404 50 17917724499676959567 5104073 3 18410575110432883609 59027123 10 10015583926001193250 7097593 13 18335422356813582982 7970288 3 15647342904811193627 90316 7 18041006107339581301 9981440 41 17488736754030024739 > <PUBCHEM_SHAPE_MULTIPOLES> 436.31 9.83 3.29 1.84 0.07 0 1.15 0 -6.67 0.01 -1.47 -0.01 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 869.8 > <PUBCHEM_SHAPE_VOLUME> 268.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042694: Tetrabromobisphenol S
