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Showing structure for CHEM004107: p-Dinitrobenzene
7492 -OEChem-10091907283D 16 16 0 0 0 0 0 0 0999 V2000 -3.4227 1.0977 0.0002 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4229 1.0977 0.0003 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4230 -1.0975 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -1.0975 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 0.0000 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8146 0.0001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0001 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 1.2080 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 2.1678 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -2.1681 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -2.1680 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 4 1 -1 2 -1 5 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 7492 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.52 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.52 3 -0.52 4 -0.52 5 0.91 6 0.91 7 0.13 8 0.13 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 00001D4400000001 > <PUBCHEM_MMFF94_ENERGY> 37.5932 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.686 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18411139138428370087 11062470 55 18411138034653605377 11132069 177 18412537695817982808 12032990 46 18410580586516509891 14325111 11 18410856568229756640 14993402 34 18410856589704560916 16945 1 18410856559639789574 18186145 218 18186518778577194646 193761 8 17545883724279709726 20645476 183 17896339054504597118 23235685 24 18410851062081735140 23402539 116 18272359859129047814 23402655 69 18196919008400855733 23463225 33 18336544924131934386 23552423 10 18189053268996296510 2748010 2 18122343750733660214 528886 8 18411412895617881803 > <PUBCHEM_SHAPE_MULTIPOLES> 213.52 5.52 1.46 0.57 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 450.621 > <PUBCHEM_SHAPE_VOLUME> 120.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004107: p-Dinitrobenzene