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 CHEM045240: benzidine-2,2'-disulphonic acid
8337 -OEChem-10101916133D 34 35 0 0 0 0 0 0 0999 V2000 -0.9049 1.8547 1.2173 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -1.8547 1.2173 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 3.0707 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -3.0706 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 2.3741 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 1.2512 1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -2.3740 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -1.2511 1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 -0.6856 -0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 0.6856 -0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -0.0894 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 0.0894 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 0.6557 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -0.6557 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -1.0319 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 1.0318 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 0.4581 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -0.4580 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -0.4846 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 0.4846 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -1.2295 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 1.2295 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.6216 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.6215 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.0281 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 -1.0280 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -1.9671 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 1.9671 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2764 -1.3697 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 -0.1470 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 1.3685 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 0.1459 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 3.5012 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -3.5012 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 14 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8337 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 1.49 10 -0.9 13 -0.01 14 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 1.49 20 0.1 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.5 34 0.5 4 -0.68 5 -0.65 6 -0.65 7 -0.65 8 -0.65 9 -0.9 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 4 1 3 5 6 anion 4 2 4 7 8 anion 6 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0000209100000001 > <PUBCHEM_MMFF94_ENERGY> 76.738 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.175 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 16153702158781956691 10948715 1 15719666645098120751 11315181 36 18337964506230616724 11370993 70 17603867853287764435 11578080 2 17977061800543748036 11640471 11 18266475212541340576 12119455 92 16805600408362512372 12202030 40 15360260332899533233 12236239 1 18410856568229724719 12553582 1 17988064678386087679 12592029 89 17313376838153032834 13009979 54 18123736578653354738 133893 2 17460042777563186202 13538477 17 18128250078195646713 13583140 156 18042426650735373225 13898156 1 18197490723348110979 13965767 371 17693399744981836560 14787075 74 18192162709338854171 14817 1 10270441662975049810 15309172 13 17604167985797490412 15375462 189 18411411822166428851 15852999 172 14056999378080507657 15881359 60 16155148029526059881 1601671 61 17846224315675556045 16752209 62 17916856912299495149 16945 1 18339082695436403069 18219364 16 17240780496444723844 187816 3 18410859905709489844 192875 21 18260264144834519740 20600515 1 17129548432765020887 20691752 17 18121193623380700165 21756936 100 17832471701302587980 22112679 90 18270956834883984265 228727 97 18412263934523355885 229495 10 17898579661275013753 23236772 104 18338808826931396696 23402539 116 17847063285126947196 23419403 2 17758413141613465761 23493267 7 17273983436689633688 23557571 272 17060069137701825108 23559900 14 17203340953346470236 23598291 2 18048602521089471418 3250762 1 17402050492216901678 34934 24 18341057302857418521 394222 165 17821717338972837218 4340502 62 17896625945772425001 5845 1 12089953469543204270 5895379 119 16522382585668729669 6992083 37 17401760826774721410 77492 1 18410575041713406118 81228 2 17773901785772982869 8272917 22 17968372343412131391 9981440 41 17118595317015101384 > <PUBCHEM_SHAPE_MULTIPOLES> 415.27 5.97 2.55 1.97 0 0 -0.53 0 2.69 0 -1.4 0 0 -1.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 882.507 > <PUBCHEM_SHAPE_VOLUME> 230.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045240: benzidine-2,2'-disulphonic acid
