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 T3D0453: 2,3,4',6-Tetrachlorobiphenyl
63110 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 -0.8948 2.4691 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -2.9543 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 2.0150 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 0.4599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -0.0740 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 0.8629 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -1.5339 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 0.0095 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 0.0081 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 0.6872 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -1.7094 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 0.1749 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 0.1736 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 0.2570 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -0.0528 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 -0.0553 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 -2.7045 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 -0.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 0.2381 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 0.2358 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63110 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 0.18 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000F68600000001 > <PUBCHEM_MMFF94_ENERGY> 46.4226 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410855421711365773 11132069 177 18410014308248296861 12236239 1 17676485064131102458 12403814 3 17385722474594933317 124424 183 17703791418765211394 12500047 106 18341890809885511206 13140716 1 18122351443917204835 13214271 11 18273492390312732973 13538477 17 18186516618124203168 13581323 91 18409443713300392458 14614273 12 18261107414391932829 15042514 8 18193000545990335243 15219456 202 17846503621039524822 15309172 13 18409738343761833619 15375358 24 17917709106503634016 15775835 57 18260547792547561809 16752209 62 18337100263456295051 16945 1 18410856607507142887 18175812 5 17775001344808747484 18186145 218 17917441894849471883 19049666 15 17845102783080449638 19422 9 17749390394545594378 200 152 16081080515247395851 20279233 1 17775570848739766430 20510252 161 18343024388972274817 20600515 1 18341060678311596300 20645476 183 18113337539480081619 20645477 56 18411422799559602941 20645477 70 16630253502431967100 20871999 31 18340768233903320389 23175994 123 17060349547468396920 23402539 116 18341887498291503580 23526113 38 17488748865711198806 23557571 272 18271814565934184964 23559900 14 18272375231349919110 23598291 2 17604720000442455686 23598294 1 18335691767216681651 2748010 2 17978505670417717927 350125 39 17690005531306824833 43471831 8 18335417933277590235 465052 167 17753349839730219595 474 4 17024880505237719884 7364860 26 17982167820968623679 77492 1 17676203597728541098 9709674 26 18342465863167945582 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 7.55 2.33 0.98 4.8 0.74 0 -2.68 0 -2.37 0 0.75 -0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.112 > <PUBCHEM_SHAPE_VOLUME> 186.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0453: 2,3,4',6-Tetrachlorobiphenyl