Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM044070: 3-(2,6-dibromo-4-{2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl}phenoxy)propan-1-ol
3084574 -OEChem-10101915283D 53 54 0 0 0 0 0 0 0999 V2000 2.7748 -0.8404 2.8532 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 1.5566 -1.9532 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.3377 -2.7880 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 1.0287 1.9018 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 -0.2261 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 -0.8561 -0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8729 -2.1214 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6512 -4.0149 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 2.6178 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 1.8679 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 1.6678 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 3.6125 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 3.5529 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 2.0208 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 1.0130 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 1.7417 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 0.7468 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 0.3114 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 1.3190 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -0.1001 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 0.8948 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 0.4643 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -0.0262 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -1.5084 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2299 -2.1188 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 -2.1105 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -3.5032 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 -2.8726 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1151 -2.7798 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 4.2838 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 3.1011 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 4.2487 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.0010 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 4.3363 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 4.0570 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 2.6774 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 0.8864 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 2.4414 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 0.6837 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -2.1641 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.4243 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 -1.4582 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -2.1669 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -1.9448 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -2.6958 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 -3.4618 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -4.1871 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 -3.0125 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 -3.8510 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7033 -4.8980 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3139 -2.9016 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1195 -3.7542 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9068 -2.1629 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3084574 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 14 11 12 2 18 9 8 10 6 5 4 16 19 13 7 3 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.11 10 -0.14 11 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.11 22 0.08 23 0.08 24 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.11 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.11 5 -0.36 50 0.4 6 -0.36 7 -0.56 8 -0.68 9 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 3 9 12 13 hydrophobe 6 10 14 15 18 19 22 rings 6 11 16 17 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 002F111E00000001 > <PUBCHEM_MMFF94_ENERGY> 101.8837 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.902 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18410572851723274802 10305334 12 18197786509868528379 10498660 4 12829474983438609301 10928967 22 18338219540228428026 117089 54 18410020926577382258 11991303 11 17533197697634324205 12422481 6 17561083549585587694 12553582 1 18200020880103462045 13383661 66 17844539803691057390 13533116 47 18193274329096635769 13583140 156 14692561169537061213 1361 4 18339644413779695834 13690498 29 17824548470199216316 13911987 19 16879086315646104084 14251764 30 18410855468813425242 14950920 106 16629945686468419506 15064986 96 17202771371679122991 16120349 189 9511452342929140994 16120349 21 18411704254010621041 16728300 4 18272090509362413871 17492 89 18410009914924092572 1813 80 18409738390754091645 19303781 99 18337373960764750062 19841028 212 18334574654860925450 20764821 26 18408329890847575602 20775530 9 18339623590817739718 208703 8 18408599249710604890 21033648 29 15913340065481832265 22950370 63 18410579495647778600 235170 7 15791446041256684648 270888 7 9295287244305932714 2748736 6 9655286013242338130 312425 83 13841376279014341042 3472631 163 7925638803809097801 46194498 28 16661479787174509989 465052 167 18267589190262021805 474113 269 18272362106172962647 5104073 3 17847065501483176209 54039377 194 18410015416845972038 6327066 14 8718822094130123530 70251023 43 18408040719510659504 7970288 3 18410290315636947458 9849439 229 9871752407556418161 > <PUBCHEM_SHAPE_MULTIPOLES> 597.1 17.39 4.51 2.11 4 1.67 0.02 25.83 0.87 -2.65 -0.38 -0.21 -0.11 -1.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1183.187 > <PUBCHEM_SHAPE_VOLUME> 368.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044070: 3-(2,6-dibromo-4-{2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl}phenoxy)propan-1-ol
