Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D3648: Diisononyl phthalate
34277 -OEChem-10171908423D 72 72 0 1 0 0 0 0 0999 V2000 -2.6520 1.2937 -0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.9478 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 0.6538 -1.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -0.9803 -1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 3.2983 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -0.8526 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 3.1306 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 -1.0496 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 2.3394 -0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2202 -2.4919 0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2024 3.1769 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -2.5038 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 3.4752 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 4.5600 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 2.0918 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 0.3485 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 -2.1191 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -0.5956 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 1.8959 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -3.2991 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 2.4056 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -1.9092 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 0.4968 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -1.4510 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 -0.6213 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 -1.5453 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0578 -0.7371 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -2.5850 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 -1.7770 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -2.7008 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 4.1017 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 2.5745 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -0.3737 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.6979 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 1.4138 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -2.9908 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 4.0857 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 3.4790 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -1.9539 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -3.5305 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 3.6254 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 2.5922 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 4.3406 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 4.4260 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 4.8597 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 5.4108 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 2.0168 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 2.1725 3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.1529 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 1.2675 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 0.1977 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 0.5079 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -3.0000 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0931 -1.9599 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 -2.3289 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -1.4265 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -0.4750 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 0.3164 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 2.7557 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 1.2078 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 1.3637 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 -2.6999 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -4.1497 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -3.7472 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 2.0764 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 3.0650 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -2.4842 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -0.8677 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 -0.0228 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -3.3300 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 -1.8674 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 -3.5122 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 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 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 21 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 22 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 30 2 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 34277 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 48 58 10 44 19 55 40 50 61 14 20 41 47 36 1 5 32 8 24 18 12 42 56 51 11 38 57 4 52 16 60 35 30 46 37 2 59 25 23 26 33 29 54 17 15 27 34 43 13 28 49 21 31 45 7 39 53 22 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 2 -0.43 21 0.28 22 0.28 23 0.63 24 0.63 25 0.09 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 69 0.15 70 0.15 71 0.15 72 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 19 hydrophobe 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 4 5 13 14 15 hydrophobe 4 5 7 9 11 hydrophobe 4 6 16 17 18 hydrophobe 4 6 8 10 12 hydrophobe 6 25 26 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 000085E500000009 > <PUBCHEM_MMFF94_ENERGY> 95.9325 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.005 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 18190463753474089179 10675989 125 16751263303696055924 12156800 1 17199148497734110112 12633257 1 17417256562057152605 12788726 201 18123740964109908114 13402501 40 18408878534068930118 14004853 49 17189289022254808769 14363568 33 18267589185524274208 14932702 115 18334863771011736924 14955137 171 18270976720630505206 150020 26 18120662584591124657 15064986 96 18193262212577013481 17980427 23 17845389773438734051 19311894 1 15460994015446670271 19315092 285 17630324375490947475 20764821 26 17982981675007123956 23558518 356 17189250496481844567 23559900 14 18041278885207632911 469060 322 17896334544804344480 > <PUBCHEM_SHAPE_MULTIPOLES> 593.91 11.88 5.61 1.98 6.64 4.65 0.1 -9.98 1.29 1.89 1.83 -0.7 1.24 3.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1187.204 > <PUBCHEM_SHAPE_VOLUME> 352.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D3648: Diisononyl phthalate