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Showing structure for CHEM044261: 4-chlorobenzhydryl alcohol
8401 -OEChem-10101915383D 26 27 0 1 0 0 0 0 0999 V2000 4.8267 -1.4501 -0.0841 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 2.3207 -0.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 1.3834 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8823 0.6648 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 0.4647 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -0.4955 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 1.1969 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -0.0500 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 0.1201 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -1.1540 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 0.5385 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -0.9094 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 -0.7392 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3113 -0.6370 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -1.2540 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 1.9894 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -0.9245 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 2.1123 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 0.2090 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 0.5021 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -2.0670 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 0.9531 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -1.3108 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -1.0088 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 2.7463 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 -1.9236 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 15 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8401 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 3 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 3 0.57 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 2 donor 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000020D100000004 > <PUBCHEM_MMFF94_ENERGY> 42.7598 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 16732985335885211085 10618630 7 18410859862469659693 11046707 91 18341613685610373126 11127187 94 17313103072938024139 11132069 177 17988912384396803366 11471102 22 18343584074718694600 11543360 7 16515412871686205374 11578080 2 17058053763143092641 12032990 46 18408323302113749866 12251169 10 17203613678852195503 12363563 72 18260552233506738058 13296908 3 18334290985229265961 13675066 3 14620797068321299966 13693222 15 18202562886498618530 14787075 74 15475035414218887017 15309172 13 17418091005562202014 15375462 189 17988645173001292434 15501101 241 18201438116310943904 15527383 91 18272942612971098617 16945 1 18130223877619076096 17844478 74 18412825768059801244 1813 80 18270981080222433428 18186145 218 16515405187493879605 19050596 39 17060340742447959675 19433438 48 17632854209273963742 200 152 17632283571713749805 20112054 13 10519988175003856403 20279233 1 18187640331940301371 20281407 28 18410576175611165364 20281475 54 18411706512203387506 20361792 2 18334861644854777077 20645477 70 18341882017834106159 20671657 53 17312822684319040140 20711985 344 18042114363177763109 20871999 31 17095526184046691935 21061003 4 18408609184027658089 21524375 3 9367343717341728041 22445834 79 17561089115731132431 23402539 116 17895196558922756460 23403322 49 18187363203386416602 23557571 272 17313375772827434364 23559900 14 17676194780762205728 26918003 58 18131349722050072659 27216 239 11815886869136561567 276578 36 12823305593292478348 2871803 45 18335695023002604926 3082319 5 14273734075023768507 3286 77 17704066322083139978 76465 3 18337381661171184346 81228 2 18115585937833026109 83771 10 18411705387027444553 90316 7 16415209970331204433 > <PUBCHEM_SHAPE_MULTIPOLES> 304.69 7.76 1.65 1.19 3.21 0.43 0.09 -4.52 0.84 0.45 -0.23 -0.91 0.01 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 647.398 > <PUBCHEM_SHAPE_VOLUME> 170.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044261: 4-chlorobenzhydryl alcohol
