Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D2014: 2,3',4,4',6-Pentabromobiphenyl
154485 -OEChem-10171907083D 22 23 0 0 0 0 0 0 0999 V2000 0.7136 -2.8977 0.1025 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 2.8970 0.1128 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 0.0091 -2.4536 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 0.0007 -0.2682 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2264 -0.0044 0.6706 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.0003 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -0.0005 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 -1.2081 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 1.2080 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 0.0024 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.0037 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 -1.2077 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 1.2082 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 0.0021 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -0.0040 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 0.0003 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.0012 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 0.0053 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.0062 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 -2.1476 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 2.1483 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 -0.0068 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154485 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.11 15 -0.15 16 0.11 17 0.11 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 8 0.11 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00025B7500000001 > <PUBCHEM_MMFF94_ENERGY> 48.4787 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18409452487654788736 12236239 1 17704076187385622257 12403259 415 17894907464146957917 12553582 1 18341324518162521630 12969540 114 18334850654302355750 13140716 1 18266459996342038648 13538477 17 17203607099410625959 13911987 19 18334300889972354022 13965767 371 16767368009447521249 14115302 16 17203328944448974825 14993402 34 18343016705539383310 15219456 202 17822007575688235979 15309172 13 18409454699774085714 16945 1 18410847767847009458 17357779 13 18335414647616916548 1813 80 18129964298850007564 18186145 218 18340760533016357037 18219364 16 18333448772175681991 200 152 18272087184334708601 20279233 1 17676497137205251938 20344682 1 17821450161731466151 20510252 161 16515681122585296797 20645476 183 17989487437953063471 20645477 70 18261392187687657994 20681677 155 16774078466651444983 21267235 1 18270976686148882426 21639500 275 18339356486838297405 23175994 123 18259993668979033820 23402539 116 18202282502828696956 23419403 2 16238079609206204746 23493267 7 17022895740235158456 23526113 38 17824241736208217965 23557571 272 16732704926144864015 23559900 14 16733538313684492746 23598291 2 17988920063835135229 23728640 28 15236660640530326107 25 1 18333728000826506971 2748010 2 18052264178968617602 3060560 45 18411981373094233230 34797466 226 16588607348142212822 350125 39 17976832204629304418 4340502 62 18341346547862549683 474 4 17843956168773569112 633830 44 18272663354186930604 7495541 125 17531538679614025296 77492 1 17703792517749195073 7808743 9 15792557566329903957 81228 2 16679198008844439418 8272917 22 18269848531864471715 > <PUBCHEM_SHAPE_MULTIPOLES> 379.56 9.33 2.15 1.46 0.91 0 0.61 0 1.13 1.59 -0.14 -2.35 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 746.873 > <PUBCHEM_SHAPE_VOLUME> 229.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2014: 2,3',4,4',6-Pentabromobiphenyl