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Showing structure for CHEM012328: Zinc, bis[O,O-bis(2-ethylhexyl) phosphorodithioato-.kappa.S,.kappa.S']-, (T-4)-
22062 -OEChem-10101915423D 56 55 0 1 0 0 0 0 0999 V2000 1.4913 3.0597 1.8383 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 4.3393 -0.9446 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 2.7895 0.1971 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 2.1977 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 1.4924 -0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 0.2681 1.4447 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5278 0.1423 -1.4486 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5700 -0.4046 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -0.2819 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -0.6989 2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -0.8832 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 1.0443 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 1.5426 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -1.0837 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 -1.6019 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 -1.7624 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.0221 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -1.8445 2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -0.4873 -3.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -2.4606 -1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -3.3448 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 1.0065 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 0.2376 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -1.1370 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 0.3509 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 0.5043 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -0.3750 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -0.1228 3.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 -1.1116 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -1.0840 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -1.8345 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 1.3911 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 0.4058 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 2.2393 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 1.9357 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -1.8464 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 -0.3413 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -2.4072 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -1.5139 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 -1.0145 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 -2.4979 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 -1.2417 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -2.1016 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 -1.4757 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 -2.5052 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -2.4477 3.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -0.2281 -4.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.3644 -3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -1.3206 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4301 -3.2434 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 -1.7486 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1523 -2.9251 -2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 -4.1567 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 -3.2918 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 -3.5945 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 4.0155 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 56 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 18 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 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 M END > <PUBCHEM_COMPOUND_CID> 22062 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 37 42 26 6 21 24 36 46 38 34 53 43 44 54 35 32 31 18 48 41 4 39 11 59 52 23 8 28 33 49 47 55 14 58 45 15 16 40 30 29 13 12 19 17 22 56 51 25 57 3 20 60 5 10 9 50 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.43 12 0.28 13 0.28 2 -0.68 3 1.47 4 -0.55 5 -0.55 56 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 18 hydrophobe 1 19 hydrophobe 1 20 hydrophobe 1 21 hydrophobe 5 6 8 10 14 16 hydrophobe 5 7 9 11 15 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000562E00000001 > <PUBCHEM_MMFF94_ENERGY> 10.9503 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.454 > <PUBCHEM_SHAPE_FINGERPRINT> 11552529 35 17981035320277042770 12156800 1 16687034387366551781 12160290 23 17834705715034214184 12633257 1 17703515385290519394 13083527 12 18059282274987973984 133893 2 18054241087547735185 14178342 30 16988298494507463367 15342168 16 8862674486326830379 19032999 76 18269821069548467810 20626108 58 18201152247693166943 21315764 21 16877660166832361967 23419403 2 16958943754554570512 23728640 28 17391369402863970600 238 59 17907305699449017285 3027735 51 16881300495313423554 312425 83 15575009423591866854 3797600 57 15266506290791292496 46194498 28 15647923537287922326 469060 322 15982532297546697116 484985 159 17685752659059542582 621550 5 7920779031472058076 85463 6 18337679590156510698 9981440 41 16479626835025056208 > <PUBCHEM_SHAPE_MULTIPOLES> 431.98 8.61 4.65 3.32 1.62 3.92 0.65 -12.22 0.13 -2.31 -0.62 1.02 -1.41 -2.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 757.074 > <PUBCHEM_SHAPE_VOLUME> 286.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012328: Zinc, bis[O,O-bis(2-ethylhexyl) phosphorodithioato-.kappa.S,.kappa.S']-, (T-4)-