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 T3D0408: 2,2',6-Trichlorobiphenyl
38029 -OEChem-10171906453D 22 23 0 0 0 0 0 0 0999 V2000 0.5880 -2.7403 0.1504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.7407 0.1480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 -0.0018 -2.5522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 0.0002 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 0.0005 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 -1.2079 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 1.2080 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.0006 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 0.0013 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -1.2081 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 1.2077 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 -0.0008 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 0.0012 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -0.0004 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 0.0002 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 0.0020 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 -2.1402 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 2.1396 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 -0.0016 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 0.0018 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -0.0005 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 0.0001 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38029 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 0.18 7 0.18 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000948D00000001 > <PUBCHEM_MMFF94_ENERGY> 44.61 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410578383424776776 11471102 20 18409163298879884589 12236239 1 17703789223440707273 12423570 1 14942050390875208802 12491281 212 16845303768899115666 13538477 17 17346306146358451879 13898156 1 17203316849404286093 14817 1 10295154775973660535 14993402 34 17775567541551794325 15219456 202 17894910719737079043 15309172 13 18408605889566228538 15501101 241 18041288728644615941 15775835 57 17704077304098432865 16945 1 18410862057219027544 17844478 74 17749109980351829357 18175812 5 17676490570274044127 18186145 218 18343304790270263284 19049666 15 17605544453626811665 19422 9 17775849012207235439 20201158 50 18113617850388533123 20344682 1 17676206883373501455 20645476 183 17846492673442155263 21061003 4 18335704909879884456 21639500 275 18339353188218998568 22802520 49 17315060074295771326 23236772 104 17775280586223135803 23419403 2 15590954318364299970 23557571 272 16660649518224249087 23559900 14 16370999660282974442 23598291 2 17988923366406503437 23728640 28 15237782142411756531 25 1 18334571317649671883 2748010 2 18051701228893883560 3286 77 18261391199807658875 350125 39 17472707300305302424 474 4 17772173465580280096 528886 8 18412538834200568194 568465 68 18114194046057921314 63268167 104 18272083924481008640 6992083 37 17703790318657627757 77492 1 17703788123939628977 81228 2 16463301200070557346 8272917 22 18270407070944443707 > <PUBCHEM_SHAPE_MULTIPOLES> 314.3 5.02 2.08 1.51 0.42 0 0.84 0 -0.71 -1.43 -0.21 1.26 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 656.986 > <PUBCHEM_SHAPE_VOLUME> 172.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0408: 2,2',6-Trichlorobiphenyl