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 T3D1992: 2,2',3,3',4,4',5,5',6-Nonabromobiphenyl
154397 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 -0.4057 2.8523 0.0955 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -2.8543 0.0804 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 0.0099 -2.7686 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 -2.8803 0.0993 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 2.8807 0.1125 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 0.0011 0.1142 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 0.0088 -2.6549 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 -0.0080 3.1303 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -0.0039 0.3225 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0010 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -0.0005 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 1.2073 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -1.2087 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.0034 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -0.0046 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -1.2083 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 1.2078 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.0034 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -0.0046 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 0.0002 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -0.0006 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -0.0075 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 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 20 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154397 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 12 0.11 13 0.11 14 0.11 15 -0.15 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.11 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 9 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 1 9 hydrophobe 6 10 12 13 16 17 20 rings 6 11 14 15 18 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> 1 > <PUBCHEM_CONFORMER_ID> 00025B1D00000001 > <PUBCHEM_MMFF94_ENERGY> 75.6697 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.834 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18270662205071332306 10498660 4 18339367340321186589 11582403 64 17053813925408636416 11640471 11 17532114785115623740 11725454 13 17415246525915401920 12236239 1 17676488345486097192 12403259 415 17703500038982207800 12553582 1 18336835315846159435 12788726 201 17824841163256341139 13009979 54 17894623734586483450 13134695 92 15791729715282804478 13140716 1 18266743670341991905 13583140 156 17774708819097734850 13965767 371 17534629209268677332 14178342 30 18410566263259390603 14294032 229 18262801740990257165 14386348 63 17775008993923884158 14739800 52 18191871330790733508 15324884 4 17703789227746536052 15842332 3 17676487241626800218 16752209 62 18408605868260242427 16945 1 18410857664263971251 17349148 13 18114175333423631815 17980427 23 17822296743152152749 18186145 218 17774729666525715217 200 152 16515677849181660104 20511986 3 17676479566610303020 20600515 1 18342174475048025921 20715895 44 17100852047238404605 21033648 29 17560790026761284136 21065201 7 18342460330806553530 21792961 116 17489318447906378868 22112679 90 17967536769998061708 22182313 1 17775567537214564085 2334 1 17978511168170918777 23366157 5 17681268086189826213 23402539 116 18342171197966405911 23419403 2 17539926926910723237 23526113 38 17274264916383428166 23557571 272 18202002109814921521 23559900 14 18199754657140779030 23598288 3 17968672604507209723 23598291 2 17531251685831231750 469060 322 18338535053675483233 474 4 16516265049027116740 5265222 85 18271251633915202198 59755656 215 18339361859837422063 6049 1 17703801335264371368 7615 1 17676480661715835996 77492 1 17676488349728303914 > <PUBCHEM_SHAPE_MULTIPOLES> 485.65 9.79 2.72 2.27 0.37 0 0.32 0.01 -1.24 -4.28 -0.22 4.21 0 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 916.643 > <PUBCHEM_SHAPE_VOLUME> 305.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D1992: 2,2',3,3',4,4',5,5',6-Nonabromobiphenyl