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Showing structure for CHEM012063: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-nitro-, sodium salt (1:2)
5282251 -OEChem-10091910193D 38 39 0 0 0 0 0 0 0999 V2000 -2.1577 2.5708 -0.1967 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 -2.5496 0.0909 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 2.7429 1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 -2.6277 -1.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 2.6849 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 3.4308 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 -3.4484 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -2.6852 1.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 -1.9844 0.1690 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4969 1.9346 -0.0590 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.7762 0.1841 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -0.2307 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0169 -0.8076 0.1542 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0385 0.7674 -0.1056 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8826 -0.1679 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 0.1849 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 0.9197 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -0.9117 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 0.0065 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 0.0282 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 0.7078 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -0.7182 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 -1.4671 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 1.4715 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -0.5915 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 0.5700 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -1.6790 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 1.6648 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 0.0995 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -0.0667 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7885 1.5530 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 -1.5707 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -2.3269 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 2.3359 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -2.7048 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 2.6826 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 2.4133 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -2.4624 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 18 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 25 2 0 0 0 0 21 31 1 0 0 0 0 22 26 2 0 0 0 0 22 32 1 0 0 0 0 23 27 2 0 0 0 0 23 33 1 0 0 0 0 24 28 2 0 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 M CHG 4 9 -1 10 -1 13 1 14 1 M END > <PUBCHEM_COMPOUND_CID> 5282251 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 1.49 10 -0.52 11 -0.52 12 -0.52 13 0.91 14 0.91 15 0.03 16 0.03 17 -0.01 18 -0.01 19 -0.18 2 1.49 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.13 26 0.13 27 -0.15 28 -0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.5 4 -0.68 5 -0.65 6 -0.65 7 -0.65 8 -0.65 9 -0.52 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 acceptor 1 10 anion 1 11 acceptor 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 anion 4 1 3 5 6 anion 4 2 4 7 8 anion 6 15 17 21 23 25 27 rings 6 16 18 22 24 26 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005099CB00000001 > <PUBCHEM_MMFF94_ENERGY> 77.569 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.487 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18265895744048240114 10616163 171 18412542098096203118 11488393 25 17773615836031785326 11578080 2 17170096063359330511 11963148 33 18335693996332277106 12107183 9 17764310535606526907 12166972 35 17603585270046351556 12553582 1 18268693048196383939 12788726 201 18335414647901285777 13140716 1 18122060072465100451 13383665 225 18042141872285175948 13402501 40 18410574028106503010 13631057 29 18412823599032803521 14341114 176 18410577266664857414 14617045 38 18413110575820240315 14840074 17 18130782391451510719 15196674 1 18338515218587457890 17492 89 18267582412202962867 1813 80 17458349624198128023 18608769 82 18339922713872871218 18681886 176 18410852205413870488 19611394 137 17898301738679343491 20286276 3 18123473769588304543 21267235 1 18337396032220959601 21344244 181 17560817528392182646 21521721 280 18271528718875809912 221357 26 18343301474750839064 22393880 68 18268716017887133686 2297311 6 18341899601440953605 23557571 272 18341898480296311844 23559900 14 18338790212775491425 350125 39 18412825802398622480 3545911 37 18410291423558596597 4073 2 18187651348537275403 4461854 278 17914066549547879495 46194498 28 18059584525128100222 469060 322 18336275599560228161 5104073 3 18269266863894702090 5486654 2 18336549425252418406 59755656 215 18411139138745186654 59755656 520 17240477052515655219 6009941 240 17675925409514849915 9709674 26 18337955593155501787 > <PUBCHEM_SHAPE_MULTIPOLES> 515.27 14.6 3.49 0.81 0.24 0.04 -0.02 -0.03 0.18 -0.12 -0.08 0 0.01 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1089.271 > <PUBCHEM_SHAPE_VOLUME> 289.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012063: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-nitro-, sodium salt (1:2)
