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Showing structure for CHEM017767: Fluorosalan
20906 -OEChem-10091912513D 30 31 0 0 0 0 0 0 0999 V2000 -6.3102 -0.9819 0.9370 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 3.7529 -0.7048 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 0.4100 0.2208 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 2.0317 -0.4905 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 1.4505 1.6040 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -2.1603 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -2.0755 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.1216 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -0.5340 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 -0.0255 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -0.1646 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 0.3808 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -0.8784 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.8425 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 -1.3403 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.8248 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -2.2489 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 1.1997 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 0.9454 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -0.1205 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 1.9040 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 1.2439 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 1.4059 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 0.8423 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 -2.6035 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0869 -1.6758 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -3.2726 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 1.7331 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 1.7949 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 -2.4787 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 23 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20906 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 3 10 13 2 7 11 5 4 8 9 12 1 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.11 10 -0.14 11 0.09 12 -0.15 13 0.54 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 1.16 2 -0.11 20 0.11 21 0.11 22 -0.15 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.45 4 -0.34 5 -0.34 6 -0.53 7 -0.57 8 -0.55 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 hydrophobe 1 6 donor 1 7 acceptor 1 8 donor 6 11 16 18 20 21 22 rings 6 9 10 12 14 15 17 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> 7 > <PUBCHEM_CONFORMER_ID> 000051AA00000006 > <PUBCHEM_MMFF94_ENERGY> 59.913 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18336261344921916576 10319926 262 18262788563328531354 10670039 82 18261689099109101732 11405975 8 18263641771245185234 11595378 159 17822276968753300656 12107183 9 17683794415590207130 12390115 104 18271258105787325633 12403259 415 18340492149432306597 12507560 40 18410857624944900375 12596602 18 17240480329570251609 12730499 353 18272095993687620718 12892183 10 18187649063846502655 12916748 109 18334862714175007179 12925494 130 18340482245439279993 13073987 5 18260265200889994794 14341114 176 18410300198287630055 15196674 1 18339361868505847597 15961568 22 18113624516684796484 17844677 252 18337680715042368229 1813 80 16732708237469762558 19433438 28 18408888403914449211 20645477 56 18343017800476442791 20645477 70 17632020741290759478 21033648 29 18200860812455630409 21065198 57 18337391517725372758 21065199 12 18337112272084478527 21315763 129 18408039585422670988 21315764 268 18335416824985682077 21792934 111 18261119574156751001 23557571 272 18336838506352317157 23559900 14 17981885246417131214 245318 6 16954241319743916788 283562 15 18335420124643814771 2916195 48 18411133628011820177 350125 39 18411704313797862649 3545911 37 18342178868957194918 4073 2 18113908182237109594 4214541 1 18337393725691613933 5104073 3 18336548196833737163 542803 24 16845575305332169555 77779 3 18410577236605458487 7808743 9 18195806487026683880 90127 26 18335432213774258898 960060 61 12535632695764626104 > <PUBCHEM_SHAPE_MULTIPOLES> 426.09 14.44 2.98 0.87 4.93 2.03 0.15 3.13 3.28 -2.25 -0.56 0.12 0.1 1.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 895.172 > <PUBCHEM_SHAPE_VOLUME> 246.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017767: Fluorosalan
