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Showing structure for CHEM003945: 9-Hydroxyphenanthrene
10229 -OEChem-10201916033D 25 27 0 0 0 0 0 0 0999 V2000 1.5393 2.9004 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 -0.6709 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5252 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 0.4916 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 0.7778 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 1.7574 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 1.8983 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 -1.6119 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 0.3830 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -2.0127 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -1.4225 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -0.8613 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -0.1391 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 2.8962 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -2.8547 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -2.6401 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 1.2663 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 1.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -2.9884 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 -2.2818 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -0.9292 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 0.0132 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 3.6750 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 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 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10229 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 -0.15 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 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 6 2 3 4 5 6 7 rings 6 2 4 8 10 12 14 rings 6 3 5 9 11 13 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> 3 > <PUBCHEM_CONFORMER_ID> 000027F500000001 > <PUBCHEM_MMFF94_ENERGY> 51.2483 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.346 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18408880754736009077 10967382 1 18266740366557449670 11132069 177 18411131403355930378 11471102 20 18410288125345492807 12032990 46 18339084795717959270 12251169 10 18341902874606596059 12382932 28 18340484452624227722 13140716 1 18266740370873516425 13221675 6 18410575080489677783 14144814 61 18411700963279941891 14648413 74 18335984284670471473 15001771 113 18412550885678574473 15196674 1 18410575063193595143 15375462 189 18187931620938525643 15442244 35 18340208492485699865 15536298 74 18271807972985208344 16945 1 18410575089090064421 17990270 104 18409727391262938778 193761 8 17906452478162326534 19591789 44 16751012125375335289 200 152 18059563707695266519 20201158 50 18409165510951728259 20559304 39 18410578421889604180 20645477 70 18264479758425509311 21267235 1 18410865330016294699 21501502 16 18339083799628158621 221490 88 18263933304866692843 22721475 48 18410296895420804207 2334 1 17906453577483803393 23402539 116 18198328572678311167 23463225 33 18410012109034961830 23552423 10 18337110189004000629 23559900 14 18124308312579650498 2748010 2 18195523688524657070 3071541 12 18267026231128328628 3071541 158 18333449841548880836 335352 9 18266740169205297277 34934 24 18337943489773806506 5104073 3 18411136918025458411 528886 8 18411695474243165850 63268167 104 18410016532961988217 7364860 26 18341331209748104944 81228 2 18051142388738881034 8809292 202 18260553333187560851 9709674 26 18410578422090791823 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 5.38 2.54 0.61 1.23 0.89 0 -1.82 0 -0.82 0 0.01 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 686.477 > <PUBCHEM_SHAPE_VOLUME> 159.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003945: 9-Hydroxyphenanthrene