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Showing structure for CHEM014872: Phenol, 2-(2H-benzotriazol-2-yl)-6-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-
9803353 -OEChem-10101916413D 68 71 0 0 0 0 0 0 0999 V2000 0.9281 -1.8375 0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 0.7984 0.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 2.0655 0.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -0.1913 0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 2.4306 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 3.4405 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 2.9920 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 1.2657 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 3.2207 2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 1.9760 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 4.2405 -2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 2.5180 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 1.9071 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -2.4710 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -0.0141 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -1.0670 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 1.5694 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 0.5165 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -0.8017 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -3.4373 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -2.9390 2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -2.6736 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.1616 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -4.4849 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -4.0234 -2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -5.3466 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 1.9159 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 0.4770 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -5.1158 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 2.8920 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0150 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9046 2.3723 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1861 0.9819 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 4.2404 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 3.9469 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 3.6990 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 2.5670 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 4.0208 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 1.4339 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 2.8423 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 1.3313 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 4.6273 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 5.0452 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 4.0108 -3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 3.1890 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 2.4847 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 1.5045 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 1.7707 -3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 2.1818 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 0.9292 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -0.2351 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 2.6014 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 -2.2706 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 -3.9468 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -2.9066 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 -2.2234 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -3.7390 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -2.2272 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -2.3148 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -4.7119 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -2.2688 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -3.8432 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -6.1966 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 -5.7863 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 3.9559 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 -1.0700 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7342 3.0710 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 0.6735 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 61 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 24 26 2 0 0 0 0 24 60 1 0 0 0 0 25 29 2 0 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9803353 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 17 9 31 26 23 18 13 10 27 28 12 3 22 24 16 29 21 30 25 11 4 8 20 19 5 2 15 6 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.53 14 0.29 15 -0.15 16 -0.14 17 -0.15 18 -0.02 19 0.08 2 0.86 20 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.29 28 0.29 29 -0.15 3 -0.71 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.71 5 0.14 51 0.15 52 0.15 59 0.15 60 0.15 61 0.45 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 3 acceptor 1 4 acceptor 3 14 21 22 hydrophobe 3 5 9 10 hydrophobe 4 7 11 12 13 hydrophobe 5 2 3 4 27 28 rings 6 20 23 24 25 26 29 rings 6 27 28 30 31 32 33 rings 6 8 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0095965900000001 > <PUBCHEM_MMFF94_ENERGY> 155.1944 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.926 > <PUBCHEM_SHAPE_FINGERPRINT> 10556698 54 15732024812314018269 11045515 52 17688021337830151172 11285246 1 17983260950396233557 11315621 246 17909005527747058044 11477941 20 17828770887040047652 12160290 23 18266440174297977577 12788726 201 18267296724147944754 13004483 165 18122905601202009778 133893 2 17693650416674055193 13642711 20 18054238622130811678 13690498 29 18121801666776173612 138480 1 17403189096943221186 13911987 19 18337950095550448789 14114206 34 17829310725536733858 15230672 131 18266476343383907974 15324884 4 17462872886344599737 15439362 3 17978794502262372344 15775530 1 17758440359148846739 15927050 60 18128269895670765755 16628084 112 18338508741946730582 17980427 26 17768548100628348049 18603816 31 16056338175903744142 19319366 153 17628093199588525145 19958102 18 18410854386813723148 20587220 46 16467470754137120285 20775438 99 16834549613440608701 21033648 144 18334298617513238736 21133410 171 17334723977589606414 21344244 246 17980748347199075687 23559900 14 18271533001464677288 24893989 43 11077602658748820046 25019877 29 18199766854805591407 26353 1 17544175534408708533 3298306 158 18122354471347058438 376196 1 18116142264688115528 4017518 198 17984961732430596954 4409770 3 18339920544840319195 44802255 64 18113905931642162612 46194498 28 17686884035318531533 5080951 261 18264189478739624184 5223283 242 17041719624148320055 6669772 16 18268996375434077006 6691757 9 18200860809041098832 > <PUBCHEM_SHAPE_MULTIPOLES> 658.31 9 7.95 2.01 15.78 9.59 0.72 -12.38 0.83 -3.48 3.05 -2.66 -0.55 1.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1434.354 > <PUBCHEM_SHAPE_VOLUME> 361 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM014872: Phenol, 2-(2H-benzotriazol-2-yl)-6-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-
