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Showing structure for CHEM003961: Nitroglycerin
4510 -OEChem-03112017353D 20 19 0 0 0 0 0 0 0999 V2000 0.0424 -1.3569 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.1938 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 0.9543 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -2.6329 -0.9457 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5454 -2.7561 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 1.8382 0.1442 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2965 1.5003 -0.9379 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6890 0.1002 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 2.2897 1.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -2.3340 0.2369 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5993 0.6429 0.1229 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7640 1.6465 0.1631 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1644 -0.4658 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 0.5245 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 0.2429 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -1.0291 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 1.0753 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 1.2205 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 -0.4513 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 0.9527 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 M CHG 6 4 -1 6 -1 7 -1 10 1 11 1 12 1 M END > <PUBCHEM_COMPOUND_CID> 4510 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 16 12 47 52 13 39 41 31 9 51 42 3 38 11 26 43 35 22 37 48 46 19 4 23 55 25 33 45 53 32 36 21 34 29 2 50 15 27 24 18 49 28 14 44 54 7 17 10 6 8 30 5 20 56 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.27 10 1.03 11 1.03 12 1.03 13 0.28 14 0.28 15 0.28 2 -0.27 3 -0.27 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000119E00000001 > <PUBCHEM_MMFF94_ENERGY> 46.7463 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.662 > <PUBCHEM_SHAPE_FINGERPRINT> 11357001 24 18262803002655035339 122479 349 18343585140029157732 12932764 1 17241028982199789548 13380535 76 18342453716778295182 15502708 68 18119248355113826933 18186145 218 18198909114976051988 201361 129 17838345081632180729 204376 136 18335705996786445085 20524608 308 18342458179233738262 21499 59 18339354150682037325 21524375 3 18341044121196254645 23402539 116 18270389607554742711 23500284 214 18343588425626339824 298252 57 17131823219011397325 305870 269 18192993708006143909 474229 33 18410856577595235751 58734987 24 18339356474032529975 7364860 26 17693098466052536725 81228 2 18190750923444779591 > <PUBCHEM_SHAPE_MULTIPOLES> 240.93 6.21 2.85 0.96 6.38 1.71 -0.03 -4.44 -0.95 -2.79 -0.69 -0.67 0.15 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 465.056 > <PUBCHEM_SHAPE_VOLUME> 146.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003961: Nitroglycerin