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Showing structure for CHEM004199: 3,3'-Dimethyldiphenylmethane-4,4'-diisocyanate
61090 -OEChem-10091907323D 35 36 0 0 0 0 0 0 0999 V2000 4.3399 3.0773 0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 3.0781 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 0.7607 0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 0.7617 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.3358 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -1.5228 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -1.5099 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 -1.1597 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -1.1593 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -0.3995 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -0.3989 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -1.1259 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -1.1261 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.0026 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 -0.0021 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -0.3657 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 -0.3656 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 -0.0229 -2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 -0.0214 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 1.9198 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 1.9207 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -3.0269 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -3.0014 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -1.4697 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -1.4708 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -1.4028 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -1.4051 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -0.0647 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 -0.0646 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 1.0459 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -0.2593 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -0.5716 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 1.0474 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -0.5698 -3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.2578 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 14 1 0 0 0 0 3 20 2 0 0 0 0 4 15 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 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 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61090 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 18 28 82 83 25 22 71 74 34 77 30 23 76 39 78 75 73 87 29 21 85 27 66 10 45 84 17 62 3 32 61 64 20 19 42 5 38 56 63 59 11 52 68 86 60 65 54 44 48 8 41 24 57 58 36 51 67 14 35 55 50 40 46 16 49 1 37 69 47 53 15 13 43 72 26 31 70 12 33 79 6 9 2 81 80 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.49 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.49 20 0.79 21 0.79 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 4 -0.48 5 0.29 6 -0.14 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 4 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 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> 0000EEA200000004 > <PUBCHEM_MMFF94_ENERGY> 56.8336 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 9007064590811621448 10498660 4 17917710180124009137 10928967 22 10881672508034701872 10968037 57 9655573020199813781 11089746 13 18408598167621231578 12173636 292 18339641140829551887 12633257 1 15719398364361157202 12892183 10 15285631050037006395 13103583 49 12324509896951929996 13675066 3 17458338680690373322 13965767 371 17967809410369449638 1420 369 9007059062771668088 14251764 38 18193277614151018332 14341114 328 16588036730896337323 14848178 5 8646190516589499425 15163728 17 18194977446711461724 15342168 16 18410009897606852271 17959699 21 18343582940810613200 193927 3 11311787210508362918 21065199 12 15140678051322897791 21713013 43 15122933127820189919 21864079 5 18411982446783212137 22393880 68 14764355950694863930 23227448 37 18271246118364342645 23503953 91 16370727062391656834 23503958 8 10665218246353125990 23559900 14 16702021924917766038 27216 239 18188775071079951395 2838139 119 18128250293778039672 312425 83 17846503629645459580 316301 35 8718553783518643748 3472631 163 18343017779297200677 4028521 119 17918275320663836075 4280585 95 14042413197277600156 44062 13 11240001123133987617 463206 1 11095878263883051157 474 4 18341892999923141435 5104073 3 17822006506035677962 57724786 102 18260829276572960872 633830 44 18341330011352152231 7808743 9 18340203093653734744 7970288 3 9439410133358896904 960060 61 13182723837057712531 > <PUBCHEM_SHAPE_MULTIPOLES> 410.47 10.99 2.48 1.76 0.03 1.98 -0.76 8.8 -0.42 0 0.54 0 -0.32 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 889.318 > <PUBCHEM_SHAPE_VOLUME> 223 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004199: 3,3'-Dimethyldiphenylmethane-4,4'-diisocyanate