Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM017337: 4,5-Dichloro-2-octyl-3(2H)-isothiazolone
91688 -OEChem-10091912283D 33 33 0 0 0 0 0 0 0999 V2000 5.1519 -1.5972 -0.9759 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 1.7460 -0.8948 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 1.6925 0.3801 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -2.0757 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 0.2099 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 0.0559 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 0.0562 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 0.0201 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 0.1785 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 0.0863 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 0.1174 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8305 -0.0455 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9316 0.0525 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -0.9033 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 -0.4608 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 0.8672 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -0.8028 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 0.9526 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -0.8680 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 0.8869 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 0.8584 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -0.8989 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 1.1206 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.6260 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2993 -0.7172 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 1.0360 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -0.8334 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 0.9190 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9123 -1.0064 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9743 0.7429 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9132 -0.0450 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8981 1.0172 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8350 -0.7413 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91688 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 140 16 132 133 142 38 29 90 127 6 12 119 97 95 135 84 136 143 46 94 30 39 14 111 75 137 88 108 49 145 68 100 125 106 37 2 19 93 86 144 27 67 85 99 22 60 122 78 101 138 70 10 18 20 79 50 62 82 123 115 45 69 54 66 3 114 9 61 131 58 26 36 15 40 120 116 11 31 141 43 121 42 128 23 32 103 8 113 44 77 124 48 118 64 89 83 134 4 102 41 51 55 80 33 117 63 74 76 112 13 81 28 73 5 129 139 7 98 24 47 65 71 57 34 25 96 21 52 109 53 72 110 35 105 130 17 107 91 92 126 56 59 104 87 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.14 11 0.3 14 0.62 15 0.15 16 0.24 2 -0.14 3 -0.09 4 -0.57 5 -0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 13 hydrophobe 1 4 acceptor 3 6 7 9 hydrophobe 3 8 10 12 hydrophobe 5 3 5 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0001662800000001 > <PUBCHEM_MMFF94_ENERGY> 6.7667 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.385 > <PUBCHEM_SHAPE_FINGERPRINT> 10688039 33 10807940357671788531 11638347 137 10879994679814418941 11724838 91 11025810807465902161 12236239 1 17775570823365608153 125118 31 12685081563444957007 12714333 28 17385722513027813217 12730499 353 18113343006852065715 13533116 47 18131634460885397475 13668630 136 16559032714395234901 13836976 161 18272653441661160214 14251718 22 18113337531496379835 14933364 13 18407478860911311389 15183329 4 17775289361548196705 15348495 7 11311759710281147015 15475509 35 13398081830069822804 17834072 33 18342454859513785273 17834076 25 16008746909932304745 18222031 100 15985388901627574769 20281389 69 15936401235353099053 20645477 70 18342178830323880622 21130983 4 13984664733515225591 21150785 3 17846781844826524261 212847 35 13334740145787127686 220451 1 18060136549222211767 221357 26 18409166593125562716 22289505 5 18187358809756211604 23081809 10 17917718976570478833 23402655 69 18411985775625420744 23424782 7 18114750451378235651 23559900 14 18340483482526179953 2767999 5 15068336822435172213 2871803 45 18408326562347303616 29717793 49 18059580161066046372 300161 21 15791725317990433273 3004659 81 18272931596322137267 3060560 45 18409452488345937150 3472631 163 15864364578895656190 351380 3 17275099523144779183 465052 167 17203890777557808279 522135 26 18342454837537841074 5374978 207 10737282446098234103 59682541 52 18336265652183562798 6025842 7 18408885118597153914 6327066 14 17973734859717473996 > <PUBCHEM_SHAPE_MULTIPOLES> 326.01 18.99 1.53 1.04 35.96 0.17 -0.01 -0.69 -8.16 -3.51 -0.2 0 -0.04 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 605.459 > <PUBCHEM_SHAPE_VOLUME> 206.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM017337: 4,5-Dichloro-2-octyl-3(2H)-isothiazolone
