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Showing structure for CHEM004078: 4-Nitrobiphenyl
7114 -OEChem-10111914233D 24 25 0 0 0 0 0 0 0999 V2000 4.4740 1.0973 0.0040 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4732 -1.0979 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -0.0001 0.0012 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3442 0.0001 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -0.0003 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 1.2081 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -1.2078 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -0.0011 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 0.0008 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 0.0004 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 1.2084 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.2077 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -0.0011 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 0.0010 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 0.0000 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 2.1585 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -2.1583 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -0.0017 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 0.0016 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 2.1683 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -2.1677 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 -0.0017 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 0.0019 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 0.0001 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 4 5 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 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > <PUBCHEM_COMPOUND_CID> 7114 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.52 10 0.13 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.52 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.91 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 6 7 10 11 12 rings 6 5 8 9 13 14 15 rings > <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> 00001BCA00000001 > <PUBCHEM_MMFF94_ENERGY> 50.4354 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.453 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410576184443732076 10465860 250 16950277416567762996 11401426 45 18342731927374125700 11471102 20 18409728469668936628 12236239 1 17847062181916041099 124424 183 17748824116013338297 12500047 106 16443340988144273899 13581323 91 15430034366067507475 13760787 19 15698002929062916820 13760787 5 18412546509428458316 14993402 34 17988921184404744527 15219456 202 17749387040392264443 15309172 13 18411984658897286199 15375358 24 17966968322465207443 15653759 3 17022621996209909185 16945 1 18410573985304418966 17834072 33 17560796671154714309 18175812 5 17603588564407008215 18186145 218 18272651281218581628 19026448 4 17022621979151209860 19026448 5 16988562407457592708 200 152 18272083912139224247 20279233 1 17748549234165017267 204376 136 18335986458050666482 20645477 70 18335413517971939094 22094290 60 16298386851147637765 22485316 2 17458061573072663875 23175994 123 18186525392974880885 23402539 116 15410890739436845249 23402655 69 18342732984389904341 23557571 272 16805604711798605927 23559900 14 16733540521002290282 265663 24 17203327814413549254 474 4 17772737510586857536 573450 72 16774076233062638175 77492 1 17703791418659547397 > <PUBCHEM_SHAPE_MULTIPOLES> 291.97 8.94 1.13 1.01 2.2 0 0 0 0.01 1.02 0 -1.29 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 635.962 > <PUBCHEM_SHAPE_VOLUME> 160.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004078: 4-Nitrobiphenyl