NORMAN_ID,Name,Molecular_Formula,CAS_RN,SMILES,MS_Ready_SMILES,MS_Ready_StdInChI,MS_Ready_StdInChIKey,MS_Ready_Formula,Ionisation_mode,Fragments_measured,Fragments_CFMID_predicted,logP_ACD_predicted,logKow_EPISuite_predicted,Exact Mass,[M+H]+,[M-H]-,PubChemCID,ChemSpider ID,DTXSID
STTNN1,2-(2-(dodecyloxy)ethoxy)ethanol,C16H34O3,CAS_RN: 3055-93-4,CCCCCCCCCCCCOCCOCCO,CCCCCCCCCCCCOCCOCCO,"InChI=1S/C16H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17/h17H,2-16H2,1H3",AZLWQVJVINEILY-UHFFFAOYSA-N,C16H34O3,POS,133.0859:57.0699:177.1121,,4.69,4.22,274.250795,275.25862,273.2429699,76457,68929,DTXSID7038816
STTNN2,2-{2-[2-(Dodecyloxy)ethoxy]ethoxy}ethanol,C18H38O4,CAS_RN: 3055-93-5,CCCCCCCCCCCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCO,"InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3",FKMHSNTVILORFA-UHFFFAOYSA-N,C18H38O4,POS,133.0859:57.0699:177.1121,,4.33,3.95,318.2770097,319.2848347,317.2691847,76458,68930,DTXSID6058631
STTNN3,"3,6,9,12-Tetraoxatetracosan-1-ol",C20H42O5,CAS_RN: 9002-92-0,CCCCCCCCCCCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCO,"InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3",WPMWEFXCIYCJSA-UHFFFAOYSA-N,C20H42O5,POS,133.0859:57.0699:177.1121,,3.97,3.67,362.3032245,363.3110495,361.2953994,78933,71267,DTXSID3063752
STTNN4,"3,6,9,12,15-Pentaoxaheptacosan-1-ol",C22H46O6,CAS_RN: 3055-95-6,CCCCCCCCCCCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCO,"InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3",LAPRIVJANDLWOK-UHFFFAOYSA-N,C22H46O6,POS,133.0859:57.0699:177.1121,,3.62,3.4,406.3294392,407.3372642,405.3216142,18281,17268,DTXSID1058632
STTNN5,"3,6,9,12,15,18-hexaoxahexacosan-1-ol",C24H50O7,CAS_RN: 3055-96-7,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3",OJCFEGKCRWEVSN-UHFFFAOYSA-N,C24H50O7,POS,133.0859:57.0699:177.1121,,3.26,3.12,450.355654,451.363479,449.3478289,18282,17269,DTXSID6058633
STTNN6,"3,6,9,12,15,18,21-Heptaoxatritriacontan-1-ol",C26H54O8,CAS_RN: 3055-97-8,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3",DWHIUNMOTRUVPG-UHFFFAOYSA-N,C26H54O8,POS,133.0859:57.0699:177.1121,,2.9,2.85,494.3818687,495.3896937,493.3740437,76459,68931,DTXSID8062816
STTNN7,"3,6,9,12,15,18,21,24-Octaoxahexatriacontan-1-ol",C28H58O9,CAS_RN: 3055-98-9,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3",YYELLDKEOUKVIQ-UHFFFAOYSA-N,C28H58O9,POS,133.0859:57.0699:177.1121,,2.54,2.57,538.4080835,539.4159085,537.4002584,123921,110452,DTXSID30184640
STTNN8,"3,6,9,12,15,18,21,24,27-Nonaoxanonatriacontan-1-ol",C30H62O10,CAS_RN: 3055-99-0,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3",ONJQDTZCDSESIW-UHFFFAOYSA-N,C30H62O10,POS,133.0859:57.0699:177.1121,,2.18,2.3,582.4342982,583.4421232,581.4264732,656641,570993,DTXSID5039721
STTNN9,"3,6,9,12,15,18,21,24,27,30-Decaoxadotetracontan-1-ol",C32H66O11,CAS_RN: 6540-99-4,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C32H66O11/c1-2-3-4-5-6-7-8-9-10-11-13-34-15-17-36-19-21-38-23-25-40-27-29-42-31-32-43-30-28-41-26-24-39-22-20-37-18-16-35-14-12-33/h33H,2-32H2,1H3",KOMQWDINDMFMPD-UHFFFAOYSA-N,C32H66O11,POS,133.0859:57.0699:177.1121,,1.82,2.03,626.460513,627.468338,625.4526879,145870,128683,DTXSID30863903
STTNN10,"3,6,9,12,15,18,21,24,27,30,33-Undecaoxapentatetracontan-1-ol",C34H70O12,CAS_RN: 25763-63-7,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C34H70O12/c1-2-3-4-5-6-7-8-9-10-11-13-36-15-17-38-19-21-40-23-25-42-27-29-44-31-33-46-34-32-45-30-28-43-26-24-41-22-20-39-18-16-37-14-12-35/h35H,2-34H2,1H3",QEZQGPFAVAAYQT-UHFFFAOYSA-N,C34H70O12,POS,133.0859:57.0699:177.1121,,NA,1.75,670.4867277,671.4945527,669.4789027,14973981,NA,DTXSID30566341
STTNN11,"3,6,9,12,15,18,21,24,27,30,33,36-Dodecaoxaoctatetracontan-1-ol",C36H74O13,CAS_RN: 3056-00-6,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C36H74O13/c1-2-3-4-5-6-7-8-9-10-11-13-38-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39-14-12-37/h37H,2-36H2,1H3",WMPGRAUYWYBJKX-UHFFFAOYSA-N,C36H74O13,POS,133.0859:57.0699:177.1121,,1.11,1.48,714.5129425,715.5207675,713.5051174,76460,68932,DTXSID50184647
STTNN12,"3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahenpentacontan-1-ol",C38H78O14,CAS_RN: NA,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C38H78O14/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-17-42-19-21-44-23-25-46-27-29-48-31-33-50-35-37-52-38-36-51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-12-39/h39H,2-38H2,1H3",QOAOXEXLYDNOBL-UHFFFAOYSA-N,C38H78O14,POS,133.0859:57.0699:177.1121,,NA,1.2,758.5391572,759.5469822,757.5313322,14973982,NA,DTXSID60881034
STTNN13,"3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetrapentacontan-1-ol",C40H82O15,CAS_RN: NA,CCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC,CCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC,"InChI=1S/C40H82O15/c1-3-5-7-9-11-41-13-15-43-17-19-45-21-23-47-25-27-49-29-31-51-33-35-53-37-39-55-40-38-54-36-34-52-32-30-50-28-26-48-24-22-46-20-18-44-16-14-42-12-10-8-6-4-2/h3-40H2,1-2H3",PPMWSSPEDSJIAS-UHFFFAOYSA-N,C40H82O15,POS,133.0859:57.0699:177.1121,,0.22,1.14,802.565372,803.573197,801.5575469,NA,8923258,DTXSID20881035
STTNN14,"3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaheptapentacontan-1-ol",C42H86O16,CAS_RN: NA,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C42H86O16/c1-2-3-4-5-6-7-8-9-10-11-13-44-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-39-41-58-42-40-57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45-14-12-43/h43H,2-42H2,1H3",VFZBRAARIDAFGK-UHFFFAOYSA-N,C42H86O16,POS,133.0859:57.0699:177.1121,,NA,0.65,846.5915867,847.5994117,845.5837617,12959475,NA,DTXSID80881036
STTNN15,"3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-hexadecaoxahexacontan-1-ol",C44H90O17,CAS_RN: 20236-64-0,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C44H90O17/c1-2-3-4-5-6-7-8-9-10-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-35-37-58-39-41-60-43-44-61-42-40-59-38-36-57-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-45/h45H,2-44H2,1H3",SCHZNTAOTOHPSS-UHFFFAOYSA-N,C44H90O17,POS,133.0859:57.0699:177.1121,,-0.32,0.38,890.6178015,891.6256265,889.6099764,9832723,8008451,DTXSID10431407
STTNN16,"3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-heptadecaoxatrihexacontan-1-ol",C46H94O18,CAS_RN: NA,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C46H94O18/c1-2-3-4-5-6-7-8-9-10-11-13-48-15-17-50-19-21-52-23-25-54-27-29-56-31-33-58-35-37-60-39-41-62-43-45-64-46-44-63-42-40-61-38-36-59-34-32-57-30-28-55-26-24-53-22-20-51-18-16-49-14-12-47/h47H,2-46H2,1H3",QRGYUDOXWYOHFL-UHFFFAOYSA-N,C46H94O18,POS,133.0859:57.0699:177.1121,,NA,0.11,934.6440162,935.6518412,933.6361912,14973984,NA,DTXSID40881037
STTNN17,"3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaoxahexahexacontan-1-ol",C48H98O19,CAS_RN: NA,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C48H98O19/c1-2-3-4-5-6-7-8-9-10-11-13-50-15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-37-62-39-41-64-43-45-66-47-48-67-46-44-65-42-40-63-38-36-61-34-32-59-30-28-57-26-24-55-22-20-53-18-16-51-14-12-49/h49H,2-48H2,1H3",HDDNXNUAMWOCAI-UHFFFAOYSA-N,C48H98O19,POS,133.0859:57.0699:177.1121,,NA,-0.17,978.670231,979.678056,977.6624059,14973985,NA,DTXSID00881038
STTNN18,"2,2'-((oxybis(ethane-2,1-diyl))bis(oxy))diethanol (PEG-4)",C8H18O5,CAS_RN: 112-60-7,OCCOCCOCCOCCO,OCCOCCOCCOCCO,"InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2",UWHCKJMYHZGTIT-UHFFFAOYSA-N,C8H18O5,POS,45.0338:89.0596:133.0847,,-2.33,-2.02,194.1154237,195.1232487,193.1075987,8200,7908,DTXSID9026922
STTNN19,"3,6,9,12-tetraoxatetradecane-1,14-diol PEG-5)",C10H22O6,CAS_RN: 4792-15-8,OCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCO,"InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2",JLFNLZLINWHATN-UHFFFAOYSA-N,C10H22O6,POS,45.0338:89.0596:133.0847,,-2.59,-2.3,238.1416384,239.1494635,237.1338134,62551,56318,DTXSID4027579
STTNN20,"3,6,9,12,15-pentaoxaheptadecane-1,17-diol (PEG-6)",C12H26O7,CAS_RN: 2615-15-8,OCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCO,"InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2",IIRDTKBZINWQAW-UHFFFAOYSA-N,C12H26O7,POS,45.0338:89.0596:133.0847,,-2.95,-2.57,282.1678532,283.1756782,281.1600282,17472,NA,DTXSID2058629
STTNN21,"3,6,9,12,15,18-Hexaoxaicosane-1,20-diol (PEG-7)",C14H30O8,CAS_RN: 5617-32-3,OCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2",XPJRQAIZZQMSCM-UHFFFAOYSA-N,C14H30O8,POS,45.0338:89.0596:133.0847,,-3.3,-2.85,326.1940679,327.201893,325.1862429,79718,72017,DTXSID10204698
STTNN22,"3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol (PEG-8)",C16H34O9,CAS_RN: 52549-17-4,OCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2",GLZWNFNQMJAZGY-UHFFFAOYSA-N,C16H34O9,POS,45.0338:89.0596:133.0847,,-3.66,-3.12,370.2202827,371.2281077,369.2124577,78798,71135,DTXSID3058618
STTNN23,"3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol (PEG-9)",C18H38O10,CAS_RN: 6155-96-0,OCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2",YZUUTMGDONTGTN-UHFFFAOYSA-N,C18H38O10,POS,45.0338:89.0596:133.0847,,-4.02,-3.39,414.2464974,415.2543225,413.2386724,4867,4701,DTXSID10187492
STTNN24,"3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol (PEG-10)",C20H42O11,CAS_RN: 5579-66-8,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2",DTPCFIHYWYONMD-UHFFFAOYSA-N,C20H42O11,POS,45.0338:89.0596:133.0847,,-4.38,-3.67,458.2727122,459.2805372,457.2648872,79689,71989,DTXSID50204354
STTNN25,"3,6,9,12,15,18,21,24,27,30-decaoxadotriacontane-1,32-diol (PEG-11)",C22H46O12,CAS_RN: 6891-45-8,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2",PSVXZQVXSXSQRO-UHFFFAOYSA-N,C22H46O12,POS,45.0338:89.0596:133.0847,,-4.74,-3.94,502.2989269,503.306752,501.2911019,81260,73316,DTXSID70218291
STTNN26,"3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol (PEG-12)",C24H50O13,CAS_RN: 6790-09-6,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2",WRZXKWFJEFFURH-UHFFFAOYSA-N,C24H50O13,POS,45.0338:89.0596:133.0847,,-5.09,-4.22,546.3251417,547.3329667,545.3173167,81248,73305,DTXSID40218122
STTNN27,"3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol (PEG-13)",C26H54O14,CAS_RN: 178979-40-3,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C26H54O14/c27-1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-21-23-39-25-26-40-24-22-38-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28/h27-28H,1-26H2",AKWFJQNBHYVIPY-UHFFFAOYSA-N,C26H54O14,POS,45.0338:89.0596:133.0847,,-5.45,-4.49,590.3513564,591.3591815,589.3435314,87168,78633,DTXSID80170053
STTNN28,"3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracontane-1,41-diol (PEG-14)",C28H58O15,CAS_RN: 67411-64-7,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C28H58O15/c29-1-3-31-5-7-33-9-11-35-13-15-37-17-19-39-21-23-41-25-27-43-28-26-42-24-22-40-20-18-38-16-14-36-12-10-34-8-6-32-4-2-30/h29-30H,1-28H2",ILLKMACMBHTSHP-UHFFFAOYSA-N,C28H58O15,POS,45.0338:89.0596:133.0847,,-5.81,-4.77,634.3775712,635.3853962,633.3697462,656926,571172,DTXSID90217766
STTNN29,"3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontane-1,44-diol (PEG-15)",C30H62O16,CAS_RN: 2969-16-6,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C30H62O16/c31-1-3-33-5-7-35-9-11-37-13-15-39-17-19-41-21-23-43-25-27-45-29-30-46-28-26-44-24-22-42-20-18-40-16-14-38-12-10-36-8-6-34-4-2-32/h31-32H,1-30H2",OWTQQPNDSWCHOV-UHFFFAOYSA-N,C30H62O16,POS,45.0338:89.0596:133.0847,,-6.17,-5.04,678.4037859,679.411611,677.3959609,120062,107185,DTXSID10183015
STTNN30,"3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaheptatetracontane-1,47-diol (PEG-16)",C32H66O17,CAS_RN: 6812-36-8,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C32H66O17/c33-1-3-35-5-7-37-9-11-39-13-15-41-17-19-43-21-23-45-25-27-47-29-31-49-32-30-48-28-26-46-24-22-44-20-18-42-16-14-40-12-10-38-8-6-36-4-2-34/h33-34H,1-32H2",DHORSBRLGKJPFC-UHFFFAOYSA-N,C32H66O17,POS,45.0338:89.0596:133.0847,,-6.53,-5.32,722.4300007,723.4378257,721.4221757,81262,73318,DTXSID20218307
STTNN31,"3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-hexadecaoxapentacontane-1,50-diol (PEG-17)",C34H70O18,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,"InChI=1S/C34H70O18/c35-1-3-37-5-7-39-9-11-41-13-15-43-17-19-45-21-23-47-25-27-49-29-31-51-33-34-52-32-30-50-28-26-48-24-22-46-20-18-44-16-14-42-12-10-40-8-6-38-4-2-36/h35-36H,1-34H2",NIELXDCPHZJHGM-UHFFFAOYSA-N,C34H70O18,POS,45.0338:89.0596:133.0847,,NA,-5.59,766.4562154,767.4640405,765.4483904,13956225,NA,DTXSID60881039
STTNN32,glycol ether sulfate,C6H14O7S,CAS_RN: NA,OCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOS(=O)(=O)O,"InChI=1S/C6H14O7S/c7-1-2-11-3-4-12-5-6-13-14(8,9)10/h7H,1-6H2,(H,8,9,10)",TURPNXCLLLFJAP-UHFFFAOYSA-N,C6H14O7S,POS,89.0596:133.0847:177.1121,,NA,-4.5,230.0460235,231.0538485,229.0381985,NA,57517511,DTXSID70881040
STTNN33,glycol ether sulfate,C6H14O7S,CAS_RN: NA,OCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOS(=O)(=O)O,"InChI=1S/C6H14O7S/c7-1-2-11-3-4-12-5-6-13-14(8,9)10/h7H,1-6H2,(H,8,9,10)",TURPNXCLLLFJAP-UHFFFAOYSA-N,C6H14O7S,NEG,79.9562:96.959:122.9756,,NA,-4.5,230.0460235,231.0538485,229.0381985,NA,57517511,DTXSID70881040
STTNN34,diglycol ether sulfate,C8H18O8S,CAS_RN: NA,OCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C8H18O8S/c9-1-2-13-3-4-14-5-6-15-7-8-16-17(10,11)12/h9H,1-8H2,(H,10,11,12)",VOQAOTALYZIMDB-UHFFFAOYSA-N,C8H18O8S,POS,89.0596:133.0847:177.1121,,NA,-4.78,274.0722382,275.0800633,273.0644132,21954859,NA,DTXSID30881041
STTNN35,diglycol ether sulfate,C8H18O8S,CAS_RN: NA,OCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C8H18O8S/c9-1-2-13-3-4-14-5-6-15-7-8-16-17(10,11)12/h9H,1-8H2,(H,10,11,12)",VOQAOTALYZIMDB-UHFFFAOYSA-N,C8H18O8S,NEG,79.9562:96.959:122.9756,,NA,-4.78,274.0722382,275.0800633,273.0644132,21954859,NA,DTXSID30881041
STTNN36,"14-hydroxy-3,6,9,12-tetraoxatetradecyl hydrogen sulfate (GES4)",C10H22O9S,CAS_RN: NA,OCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C10H22O9S/c11-1-2-15-3-4-16-5-6-17-7-8-18-9-10-19-20(12,13)14/h11H,1-10H2,(H,12,13,14)",QTAGYNRKPNJPPW-UHFFFAOYSA-N,C10H22O9S,POS,89.0596:133.0847:177.1121,,NA,-5.05,318.098453,319.106278,317.090628,NA,NA,DTXSID90881042
STTNN37,"14-hydroxy-3,6,9,12-tetraoxatetradecyl hydrogen sulfate (GES4)",C10H22O9S,CAS_RN: NA,OCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C10H22O9S/c11-1-2-15-3-4-16-5-6-17-7-8-18-9-10-19-20(12,13)14/h11H,1-10H2,(H,12,13,14)",QTAGYNRKPNJPPW-UHFFFAOYSA-N,C10H22O9S,NEG,79.957363:96.960103:122.975753,,NA,-5.05,318.098453,319.106278,317.090628,NA,NA,DTXSID90881042
STTNN38,"17-hydroxy-3,6,9,12,15-pentaoxaheptadecyl hydrogen sulfate (GES5)",C12H26O10S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C12H26O10S/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H,14,15,16)",PIJIEBKHAHSUBU-UHFFFAOYSA-N,C12H26O10S,POS,89.0596:133.0847:177.1121,,NA,-5.33,362.1246677,363.1324928,361.1168427,87325783,NA,DTXSID50881043
STTNN39,"17-hydroxy-3,6,9,12,15-pentaoxaheptadecyl hydrogen sulfate (GES5)",C12H26O10S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C12H26O10S/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H,14,15,16)",PIJIEBKHAHSUBU-UHFFFAOYSA-N,C12H26O10S,NEG,79.957363:96.960103:122.975753,,NA,-5.33,362.1246677,363.1324928,361.1168427,87325783,NA,DTXSID50881043
STTNN40,pentaglycol ether sulfate,C14H30O11S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C14H30O11S/c15-1-2-19-3-4-20-5-6-21-7-8-22-9-10-23-11-12-24-13-14-25-26(16,17)18/h15H,1-14H2,(H,16,17,18)",JDFRNFXDFNZJQH-UHFFFAOYSA-N,C14H30O11S,POS,89.0596:133.0847:177.1121,,NA,-5.6,406.1508825,407.1587075,405.1430575,NA,NA,DTXSID10881044
STTNN41,pentaglycol ether sulfate,C14H30O11S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C14H30O11S/c15-1-2-19-3-4-20-5-6-21-7-8-22-9-10-23-11-12-24-13-14-25-26(16,17)18/h15H,1-14H2,(H,16,17,18)",JDFRNFXDFNZJQH-UHFFFAOYSA-N,C14H30O11S,NEG,79.9562:96.959:122.9756,,NA,-5.6,406.1508825,407.1587075,405.1430575,NA,NA,DTXSID10881044
STTNN42,hexaglycol ether sulfate,C16H34O12S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C16H34O12S/c17-1-2-21-3-4-22-5-6-23-7-8-24-9-10-25-11-12-26-13-14-27-15-16-28-29(18,19)20/h17H,1-16H2,(H,18,19,20)",QJIJGAHDHRUUCX-UHFFFAOYSA-N,C16H34O12S,POS,89.0596:133.0847:177.1121,,NA,-5.87,450.1770972,451.1849223,449.1692722,NA,NA,DTXSID70881045
STTNN43,hexaglycol ether sulfate,C16H34O12S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C16H34O12S/c17-1-2-21-3-4-22-5-6-23-7-8-24-9-10-25-11-12-26-13-14-27-15-16-28-29(18,19)20/h17H,1-16H2,(H,18,19,20)",QJIJGAHDHRUUCX-UHFFFAOYSA-N,C16H34O12S,NEG,79.9562:96.959:122.9756,,NA,-5.87,450.1770972,451.1849223,449.1692722,NA,NA,DTXSID70881045
STTNN44,heptaglycol ether sulfate,C18H38O13S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C18H38O13S/c19-1-2-23-3-4-24-5-6-25-7-8-26-9-10-27-11-12-28-13-14-29-15-16-30-17-18-31-32(20,21)22/h19H,1-18H2,(H,20,21,22)",MVTDSFRJTVUNEA-UHFFFAOYSA-N,C18H38O13S,POS,89.0596:133.0847:177.1121,,NA,-6.15,494.203312,495.211137,493.195487,NA,NA,DTXSID30881046
STTNN45,heptaglycol ether sulfate,C18H38O13S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C18H38O13S/c19-1-2-23-3-4-24-5-6-25-7-8-26-9-10-27-11-12-28-13-14-29-15-16-30-17-18-31-32(20,21)22/h19H,1-18H2,(H,20,21,22)",MVTDSFRJTVUNEA-UHFFFAOYSA-N,C18H38O13S,NEG,79.9562:96.959:122.9756,,NA,-6.15,494.203312,495.211137,493.195487,NA,NA,DTXSID30881046
STTNN46,octoglycol ether sulfate,C20H42O14S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C20H42O14S/c21-1-2-25-3-4-26-5-6-27-7-8-28-9-10-29-11-12-30-13-14-31-15-16-32-17-18-33-19-20-34-35(22,23)24/h21H,1-20H2,(H,22,23,24)",GAZVTRDRUQJIGC-UHFFFAOYSA-N,C20H42O14S,POS,89.0596:133.0847:177.1121,,NA,-6.42,538.2295267,539.2373518,537.2217017,NA,NA,DTXSID90881047
STTNN47,octoglycol ether sulfate,C20H42O14S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C20H42O14S/c21-1-2-25-3-4-26-5-6-27-7-8-28-9-10-29-11-12-30-13-14-31-15-16-32-17-18-33-19-20-34-35(22,23)24/h21H,1-20H2,(H,22,23,24)",GAZVTRDRUQJIGC-UHFFFAOYSA-N,C20H42O14S,NEG,79.9562:96.959:122.9756,,NA,-6.42,538.2295267,539.2373518,537.2217017,NA,NA,DTXSID90881047
STTNN48,nonaglycol ether sulfate,C22H46O15S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C22H46O15S/c23-1-2-27-3-4-28-5-6-29-7-8-30-9-10-31-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-38(24,25)26/h23H,1-22H2,(H,24,25,26)",TWHSEFKMFIDNSZ-UHFFFAOYSA-N,C22H46O15S,POS,89.0596:133.0847:177.1121,,NA,-6.7,582.2557415,583.2635665,581.2479165,NA,NA,DTXSID90881103
STTNN49,nonaglycol ether sulfate,C22H46O15S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C22H46O15S/c23-1-2-27-3-4-28-5-6-29-7-8-30-9-10-31-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-38(24,25)26/h23H,1-22H2,(H,24,25,26)",TWHSEFKMFIDNSZ-UHFFFAOYSA-N,C22H46O15S,NEG,79.9562:96.959:122.9756,,NA,-6.7,582.2557415,583.2635665,581.2479165,NA,NA,DTXSID90881103
STTNN50,decaglycol ether sulfate,C24H50O16S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C24H50O16S/c25-1-2-29-3-4-30-5-6-31-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-41(26,27)28/h25H,1-24H2,(H,26,27,28)",SQCRLUZZBXNMHC-UHFFFAOYSA-N,C24H50O16S,POS,89.0596:133.0847:177.1121,,NA,-6.97,626.2819562,627.2897813,625.2741312,56980084,NA,DTXSID30881102
STTNN51,decaglycol ether sulfate,C24H50O16S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C24H50O16S/c25-1-2-29-3-4-30-5-6-31-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-41(26,27)28/h25H,1-24H2,(H,26,27,28)",SQCRLUZZBXNMHC-UHFFFAOYSA-N,C24H50O16S,NEG,79.9562:96.959:122.9756,,NA,-6.97,626.2819562,627.2897813,625.2741312,56980084,NA,DTXSID30881102
STTNN52,undecaglycol ether sulfate,C26H54O17S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C26H54O17S/c27-1-2-31-3-4-32-5-6-33-7-8-34-9-10-35-11-12-36-13-14-37-15-16-38-17-18-39-19-20-40-21-22-41-23-24-42-25-26-43-44(28,29)30/h27H,1-26H2,(H,28,29,30)",WMBSLSMOHIYCHD-UHFFFAOYSA-N,C26H54O17S,POS,89.0596:133.0847:177.1121,,-5.1,-7.25,670.308171,671.315996,669.300346,225932,196448,DTXSID70881101
STTNN53,undecaglycol ether sulfate,C26H54O17S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C26H54O17S/c27-1-2-31-3-4-32-5-6-33-7-8-34-9-10-35-11-12-36-13-14-37-15-16-38-17-18-39-19-20-40-21-22-41-23-24-42-25-26-43-44(28,29)30/h27H,1-26H2,(H,28,29,30)",WMBSLSMOHIYCHD-UHFFFAOYSA-N,C26H54O17S,NEG,79.9562:96.959:122.9756,,-5.1,-7.25,670.308171,671.315996,669.300346,225932,196448,DTXSID70881101
STTNN54,dodecaglycol ether sulfate,C28H58O18S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C28H58O18S/c29-1-2-33-3-4-34-5-6-35-7-8-36-9-10-37-11-12-38-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-27-28-46-47(30,31)32/h29H,1-28H2,(H,30,31,32)",SVIWUJFWPZQOLP-UHFFFAOYSA-N,C28H58O18S,POS,89.0596:133.0847:177.1121,,NA,-7.52,714.3343857,715.3422108,713.3265607,NA,NA,DTXSID10881100
STTNN55,dodecaglycol ether sulfate,C28H58O18S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C28H58O18S/c29-1-2-33-3-4-34-5-6-35-7-8-36-9-10-37-11-12-38-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-27-28-46-47(30,31)32/h29H,1-28H2,(H,30,31,32)",SVIWUJFWPZQOLP-UHFFFAOYSA-N,C28H58O18S,NEG,79.9562:96.959:122.9756,,NA,-7.52,714.3343857,715.3422108,713.3265607,NA,NA,DTXSID10881100
STTNN56,"44-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontyl hydrogen sulfate (GES14)",C30H62O19S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C30H62O19S/c31-1-2-35-3-4-36-5-6-37-7-8-38-9-10-39-11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-29-30-49-50(32,33)34/h31H,1-30H2,(H,32,33,34)",RCQBUGKOJQEZDT-UHFFFAOYSA-N,C30H62O19S,POS,89.0596:133.0847:177.1121,,NA,-7.8,758.3606005,759.3684255,757.3527755,NA,NA,DTXSID60881099
STTNN57,"44-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxatetratetracontyl hydrogen sulfate (GES14)",C30H62O19S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C30H62O19S/c31-1-2-35-3-4-36-5-6-37-7-8-38-9-10-39-11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-29-30-49-50(32,33)34/h31H,1-30H2,(H,32,33,34)",RCQBUGKOJQEZDT-UHFFFAOYSA-N,C30H62O19S,NEG,79.957363:96.960103:122.975753,,NA,-7.8,758.3606005,759.3684255,757.3527755,NA,NA,DTXSID60881099
STTNN58,"47-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaheptatetracontyl hydrogen sulfate (GES15)",C32H66O20S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C32H66O20S/c33-1-2-37-3-4-38-5-6-39-7-8-40-9-10-41-11-12-42-13-14-43-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-29-30-51-31-32-52-53(34,35)36/h33H,1-32H2,(H,34,35,36)",KVUPPACHFYWTQZ-UHFFFAOYSA-N,C32H66O20S,POS,89.0596:133.0847:177.1121,,NA,-8.07,802.3868152,803.3946403,801.3789902,NA,NA,DTXSID00881098
STTNN59,"47-hydroxy-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaheptatetracontyl hydrogen sulfate (GES15)",C32H66O20S,CAS_RN: NA,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O,"InChI=1S/C32H66O20S/c33-1-2-37-3-4-38-5-6-39-7-8-40-9-10-41-11-12-42-13-14-43-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-29-30-51-31-32-52-53(34,35)36/h33H,1-32H2,(H,34,35,36)",KVUPPACHFYWTQZ-UHFFFAOYSA-N,C32H66O20S,NEG,79.957363:96.960103:122.975753,,NA,-8.07,802.3868152,803.3946403,801.3789902,NA,NA,DTXSID00881098
STTNN60,4-(decan-4-yl)benzenesulfonic acid (C10-LAS),C16H26O3S,CAS_RN: 1322-98-1,CCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC,CCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC,"InChI=1S/C16H26O3S/c1-3-5-7-9-14(8-6-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)",KIIODTIGNUGDLO-UHFFFAOYSA-N,C16H26O3S,NEG,183.0114:119.0504:79.9565,,5.71,3.8,298.1602654,299.1680904,297.1524404,51834,46905,DTXSID70881146
STTNN61,4-(undecan-4-yl)benzenesulfonic acid (C11-LAS),C17H28O3S,CAS_RN: NA,CCCCCCC(CCCC)c1ccc(cc1)S(=O)(=O)O,CCCCCCC(CCCC)c1ccc(cc1)S(=O)(=O)O,"InChI=1S/C17H28O3S/c1-3-5-7-8-10-15(9-6-4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)",FERBTPHUEYEGDN-UHFFFAOYSA-N,C17H28O3S,NEG,183.0115:119.0505:79.9565,,6.24,4.29,312.1759155,313.1837405,311.1680904,15593874,34501333,DTXSID40881097
STTNN62,4-(dodecan-4-yl)benzenesulfonic acid (C12-LAS),C18H30O3S,CAS_RN: NA,CCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCCC,CCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCCC,"InChI=1S/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)",GHNRTXCRBJQVGN-UHFFFAOYSA-N,C18H30O3S,NEG,183.0115:119.0505:79.9565,,6.78,4.78,326.1915655,327.1993905,325.1837405,16652,15789,DTXSID30860093
STTNN63,4-(tridecan-4-yl)benzenesulfonic acid (C13-LAS),C19H32O3S,CAS_RN: NA,CCCC(c1ccc(cc1)S(=O)(=O)O)CCCCCCCCC,CCCC(c1ccc(cc1)S(=O)(=O)O)CCCCCCCCC,"InChI=1S/C19H32O3S/c1-3-5-6-7-8-9-10-12-17(11-4-2)18-13-15-19(16-14-18)23(20,21)22/h13-17H,3-12H2,1-2H3,(H,20,21,22)",BKSFODZRXDHRQE-UHFFFAOYSA-N,C19H32O3S,NEG,183.0115:119.0505:79.9565,,7.31,5.28,340.2072156,341.2150406,339.1993905,14921170,NA,DTXSID80881096
STTNN64,4-(tetradecan-4-yl)benzenesulfonic acid  (C14-LAS),C20H34O3S,CAS_RN: NA,CCCC(c1ccc(cc1)S(=O)(=O)O)CCCCCCCCCC,CCCC(c1ccc(cc1)S(=O)(=O)O)CCCCCCCCCC,"InChI=1S/C20H34O3S/c1-3-5-6-7-8-9-10-11-13-18(12-4-2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)",OJUCYEORNQUZQE-UHFFFAOYSA-N,C20H34O3S,NEG,183.0115:119.0505:79.9565,,7.84,5.77,354.2228656,355.2306907,353.2150406,NA,NA,DTXSID20881095
STTNN65,6-(4-sulfophenyl)octanoic acid (SPA-8C),C14H20O5S,CAS_RN: NA,CCCC(c1ccc(cc1)S(=O)(=O)O)CCCC(=O)O,CCCC(c1ccc(cc1)S(=O)(=O)O)CCCC(=O)O,"InChI=1S/C14H20O5S/c1-2-4-11(5-3-6-14(15)16)12-7-9-13(10-8-12)20(17,18)19/h7-11H,2-6H2,1H3,(H,15,16)(H,17,18,19)",MVJQLORHGJECEH-UHFFFAOYSA-N,C14H20O5S,NEG,183.012139:79.957363:170.00431,,3.6,1.51,300.1031444,301.1109695,299.0953194,NA,NA,DTXSID60881094
STTNN66,3-hydroxy pyridine,C5H5NO,CAS_RN: 109-00-2,Oc1cccnc1,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",GRFNBEZIAWKNCO-UHFFFAOYSA-N,C5H5NO,POS,68.0503:78.0347:52.01823,,0.64,0.32,95.03711379,96.04493882,94.02928876,7971,7683,DTXSID1051563
STTNN67,N-Methyl-2-pyrrolidone,C5H9NO,CAS_RN: 872-50-4,O=C1CCCN1C,O=C1CCCN1C,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",SECXISVLQFMRJM-UHFFFAOYSA-N,C5H9NO,POS,58.0296:69.0337:98.0596,,-0.4,-0.11,99.06841392,100.0762389,98.06058888,13387,12814,DTXSID6020856
STTNN68,Carbamazepine,C15H12N2O,CAS_RN: 298-46-4,NC(=O)N1c2ccccc2C=Cc2c1cccc2,NC(=O)N1c2ccccc2C=Cc2c1cccc2,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,C15H12N2O,POS,220.0757:194.0964:192.0808,,2.67,2.25,236.094963,237.102788,235.087138,2554,2457,DTXSID4022731
STTNN69,10-hydroxycarbazepine,C15H14N2O2,CAS_RN: 29331-92-8,OC1Cc2ccccc2N(c2c1cccc2)C(=O)N,OC1Cc2ccccc2N(c2c1cccc2)C(=O)N,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)",BMPDWHIDQYTSHX-UHFFFAOYSA-N,C15H14N2O2,POS,237.1028:194.097:192.0813,,0.93,0.93,254.1055277,255.1133527,253.0977027,114709,102704,DTXSID50865484
STTNN70,Diltiazem,C22H26N2O4S,CAS_RN: 34933-06-7,COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1OC(=O)C)CCN(C)C,COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1OC(=O)C)CCN(C)C,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3",HSUGRBWQSSZJOP-UHFFFAOYSA-N,C22H26N2O4S,POS,178.04:150.04:109.0106,,3.63,2.79,414.161328,415.1691531,413.153503,3076,2967,DTXSID50881104
STTNN71,Desacetyl diltiazem,C20H24N2O3S,CAS_RN: 42399-40-6,COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1O)CCN(C)C,COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1O)CCN(C)C,"InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3",NZHUXMZTSSZXSB-UHFFFAOYSA-N,C20H24N2O3S,POS,178.0327:150.0377:109.0106,,2.78,1.29,372.1507633,373.1585884,371.1429383,11068728,9243880,NO_MATCH
STTNN72,N-desmethyl diltiazem,C21H24N2O4S,CAS_RN: NA,CNCCN1C(=O)[C@H](OC(=O)C)C(Sc2c1cccc2)c1ccc(cc1)OC,CNCCN1C(=O)C(OC(=O)C)C(Sc2c1cccc2)c1ccc(cc1)OC,"InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3",YOMLDISQSWWYOT-UHFFFAOYSA-N,C21H24N2O4S,POS,178.0327:150.0377:109.0106,,3.14,2.58,400.145678,401.153503,399.1378529,14391643,14600890,NO_MATCH
STTNN73,O-desmethyl diltiazem,C21H24N2O4S,CAS_RN: 84903-78-6,CN(CCN1c2ccccc2SC(C(C1=O)OC(=O)C)c1ccc(cc1)O)C,CN(CCN1c2ccccc2SC(C(C1=O)OC(=O)C)c1ccc(cc1)O)C,"InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3",ALISTFINEQANJP-UHFFFAOYSA-N,C21H24N2O4S,POS,178.0327:150.0377:109.0106,,2.98,2.23,400.145678,401.153503,399.1378529,13100707,21896655,DTXSID00518150
STTNN74,Losartan,C22H23ClN6O,CAS_RN: 114798-26-4,CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CO)Cl,CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CO)Cl,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,C22H23ClN6O,POS,180.081:153.07:207.092,,3.57,4.01,422.1621871,423.1700121,421.1543621,3961,3824,DTXSID7023227
STTNN75,Losartan,C22H23ClN6O,CAS_RN: 114798-26-4,CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CO)Cl,CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CO)Cl,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,C22H23ClN6O,NEG,127.007:157.054:179.087,,3.57,4.01,422.1621871,423.1700121,421.1543621,3961,3824,DTXSID7023227
STTNN76,Losartan carboxylic acid,C22H21ClN6O2,CAS_RN: 124750-92-1,CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O)Cl,CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O)Cl,"InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)",ZEUXAIYYDDCIRX-UHFFFAOYSA-N,C22H21ClN6O2,POS,235.0984:207.0922:190.0657,,4.79,4.81,436.1414517,437.1492767,435.1336266,108185,97264,DTXSID80154474
STTNN77,Quetiapine,C21H25N3O2S,CAS_RN: 111974-72-2,OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2,OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2,"InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2",URKOMYMAXPYINW-UHFFFAOYSA-N,C21H25N3O2S,POS,253.0805:221.1085:158.1151,,1.57,1.94,383.1667477,384.1745728,382.1589227,5002,4827,DTXSID9023546
STTNN78,Norquetiapine,C17H17N3S,CAS_RN: 111974-74-4,N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2,N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2,"InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2",JLOAJISUHPIQOX-UHFFFAOYSA-N,C17H17N3S,POS,253.0799:221.1079:210.0377,,2.15,2.98,295.1143182,296.1221433,294.1064932,11369918,9544835,DTXSID30881147
STTNN79,Sitagliptin,C16H15F6N5O,CAS_RN: 486460-32-6,N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F,NC(Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F,"InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2",MFFMDFFZMYYVKS-UHFFFAOYSA-N,C16H15F6N5O,POS,235.0797:193.0701:174.0531,,1.3,1.39,407.1180794,408.1259044,406.1102543,11306691,9481667,NO_MATCH
STTNN80,Vildagliptin,C17H25N3O2,CAS_RN: 274901-16-5,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(C2)(C3)O,N#CC1CCCN1C(=O)CNC12CC3CC(C1)CC(C2)(C3)O,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2",SYOKIDBDQMKNDQ-UHFFFAOYSA-N,C17H25N3O2,POS,154.098:97.0766:93.0699,,NA,0.79,303.1946771,304.2025021,302.186852,5251896,4418638,NO_MATCH
STTNN81,Omeprazole,C17H19N3O3S,CAS_RN: 326602-80-6,COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C,COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",SUBDBMMJDZJVOS-UHFFFAOYSA-N,C17H19N3O3S,POS,198.0583:180.0478:136.0757,,2.17,3.4,345.1147122,346.1225372,344.1068871,4594,4433,DTXSID6021080
STTNN82,Omeprazole,C17H19N3O3S,CAS_RN: 326602-80-6,COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C,COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",SUBDBMMJDZJVOS-UHFFFAOYSA-N,C17H19N3O3S,NEG,194.0155:178.9921:147.02,,2.17,3.4,345.1147122,346.1225372,344.1068871,4594,4433,DTXSID6021080
STTNN83,4-hydroxy omeprazole sulphide,C16H17N3O2S,CAS_RN: 103876-98-8,COc1ccc2c(c1)nc([nH]2)SCc1ncc(c(c1C)O)C,COc1ccc2c(c1)nc([nH]2)SCc1ncc(c(c1C)O)C,"InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)",LVUFHVGKGMRSQW-UHFFFAOYSA-N,C16H17N3O2S,POS,168.0483:149.0715:136.0762,,1.57,3.59,315.1041475,316.1119725,314.0963225,54055259,26606690,DTXSID50708701
STTNN84,Valsartan,C24H29N5O3,CAS_RN: 137862-53-4,CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1,CCCCC(=O)N(C(C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)",ACWBQPMHZXGDFX-UHFFFAOYSA-N,C24H29N5O3,POS,291.1492:207.0917:180.0808,,4.75,3.65,435.2270398,436.2348649,434.2192148,60846,5448,NO_MATCH
STTNN85,Valsartan,C24H29N5O3,CAS_RN: 137862-53-4,CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1,CCCCC(=O)N(C(C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)",ACWBQPMHZXGDFX-UHFFFAOYSA-N,C24H29N5O3,NEG,350.1622:304.1568:179.0866,,4.75,3.65,435.2270398,436.2348649,434.2192148,60846,5448,NO_MATCH
STTNN86,Valsartan acid,C14H10N4O2,CAS_RN: 164265-78-5,OC(=O)c1ccc(cc1)c1ccccc1c1nnn[nH]1,OC(=O)c1ccc(cc1)c1ccccc1c1nnn[nH]1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,POS,206.0597:221.0706:249.0767,,NA,1.83,266.0803756,267.0882006,265.0725506,19388302,NA,DTXSID20881090
STTNN87,Gabapentin,C9H17NO2,CAS_RN: 360-70-3,NCC1(CCCCC1)CC(=O)O,NCC1(CCCCC1)CC(=O)O,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",UGJMXCAKCUNAIE-UHFFFAOYSA-N,C9H17NO2,POS,154.1226:137.0961:119.0855,,1.19,-1.37,171.1259288,172.1337538,170.1181038,NA,3328,DTXSID0020074
STTNN88,Gabapentin lactam,C9H15NO,CAS_RN: 64744-50-9,O=C1NCC2(C1)CCCCC2,O=C1NCC2(C1)CCCCC2,"InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)",JAWPQJDOQPSNIQ-UHFFFAOYSA-N,C9H15NO,POS,95.0849:67.0544:55.055,,0.62,1.91,153.1153641,154.1231891,152.1075391,47457,43180,DTXSID40215070
STTNN89,Galaxolidone,C18H24O2,CAS_RN: 507442-49-1,O=C1OCC(c2c1cc1c(c2)C(C(C1(C)C)C)(C)C)C,O=C1OCC(c2c1cc1c(c2)C(C(C1(C)C)C)(C)C)C,"InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3",PGMHPYRIXBRRQD-UHFFFAOYSA-N,C18H24O2,POS,255.1733:225.1267:212.1551,,5.5,5.26,272.17763,273.185455,271.169805,69131857,28290252,DTXSID10881089
STTNN90,Guanylurea,C2H6N4O,CAS_RN: 141-83-3,NC(=N)NC(=O)N,NC(=N)NC(=O)N,"InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)",SQSPRWMERUQXNE-UHFFFAOYSA-N,C2H6N4O,POS,60.0556:86.0349:69.00835,,-1.89,-3.57,102.0541608,103.0619859,101.0463358,8859,8527,DTXSID3043811
STTNN91,Irbesartan_446,C25H30N6O2,CAS_RN: 748812-53-5,CCCCC(=O)NC1(CCCC1)C(=O)NCc1ccc(cc1)c1ccccc1c1nnn[nH]1,CCCCC(=O)NC1(CCCC1)C(=O)NCc1ccc(cc1)c1ccccc1c1nnn[nH]1,"InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)",PAKGYCNZUGIDHV-UHFFFAOYSA-N,C25H30N6O2,POS,84.0805:180.081:207.092,,3.11,2.65,446.2430242,447.2508493,445.2351992,68617604,27524630,DTXSID50225862
STTNN92,Phenylalanine,C9H11NO2,CAS_RN: 150-30-1,NC(C(=O)O)Cc1ccccc1,NC(C(=O)O)Cc1ccccc1,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",COLNVLDHVKWLRT-UHFFFAOYSA-N,C9H11NO2,POS,120.0798:103.0534:77.0385,,1.11,-1.28,165.0789786,166.0868036,164.0711536,NA,969,DTXSID9023463
STTNN93,Chlorothalonil-4-hydroxy,C8HCl3N2O,CAS_RN: 28343-61-5,N#Cc1c(O)c(Cl)c(c(c1Cl)C#N)Cl,N#Cc1c(O)c(Cl)c(c(c1Cl)C#N)Cl,InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H,MDQKYGOECVSPIW-UHFFFAOYSA-N,C8HCl3N2O,POS,244.9086:174.9693:NA,,3.71,3.09,245.9154458,246.9232708,244.9076208,34217,31530,DTXSID90182586
STTNN94,Chlorothalonil-4-hydroxy,C8HCl3N2O,CAS_RN: 28343-61-5,N#Cc1c(O)c(Cl)c(c(c1Cl)C#N)Cl,N#Cc1c(O)c(Cl)c(c(c1Cl)C#N)Cl,InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H,MDQKYGOECVSPIW-UHFFFAOYSA-N,C8HCl3N2O,NEG,,,3.71,3.09,245.9154458,246.9232708,244.9076208,34217,31530,DTXSID90182586
STTNN95,PFOS,C8HF17O3S,CAS_RN: 2795-39-3,FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F,FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",YFSUTJLHUFNCNZ-UHFFFAOYSA-N,C8HF17O3S,NEG,79.9584:118.9906:229.9491,,7.03,4.49,499.9374941,500.9453191,498.929669,74483,67068,DTXSID3031864
STTNN96,"1-chloro-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonate (Cl-PFHxS)",C6HClF12O3S,CAS_RN: NA,FC(C(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(F)F)(F)F,FC(C(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C6HClF12O3S/c7-5(16,23(20,21)22)3(12,13)1(8,9)2(10,11)4(14,15)6(17,18)19/h(H,20,21,22)",UKYURESKXPQWHO-UHFFFAOYSA-N,C6HClF12O3S,POS,,,NA,3.77,415.9143308,416.9221558,414.9065057,NA,NA,DTXSID50881088
STTNN97,"1-chloro-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexane-1-sulfonate (Cl-PFHxS)",C6HClF12O3S,CAS_RN: NA,FC(C(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(F)F)(F)F,FC(C(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C6HClF12O3S/c7-5(16,23(20,21)22)3(12,13)1(8,9)2(10,11)4(14,15)6(17,18)19/h(H,20,21,22)",UKYURESKXPQWHO-UHFFFAOYSA-N,C6HClF12O3S,NEG,79.9581:98.9576:414.9063,,NA,3.77,415.9143308,416.9221558,414.9065057,NA,NA,DTXSID50881088
STTNN98,"1-chloro-1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctane-1-sulfonate (Cl-PFOS)",C8HClF16O3S,CAS_RN: NA,FC(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F,FC(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F,"InChI=1S/C8HClF16O3S/c9-7(22,29(26,27)28)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(23,24)25/h(H,26,27,28)",CJZVOARZPASTAD-UHFFFAOYSA-N,C8HClF16O3S,POS,,,NA,5.1,515.9079436,516.9157686,514.9001185,87556140,NA,DTXSID90881087
STTNN99,"1-chloro-1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctane-1-sulfonate (Cl-PFOS)",C8HClF16O3S,CAS_RN: NA,FC(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F,FC(C(C(C(C(S(=O)(=O)O)(Cl)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F,"InChI=1S/C8HClF16O3S/c9-7(22,29(26,27)28)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(23,24)25/h(H,26,27,28)",CJZVOARZPASTAD-UHFFFAOYSA-N,C8HClF16O3S,NEG,79.959:98.9566:514.9053,,NA,5.1,515.9079436,516.9157686,514.9001185,87556140,NA,DTXSID90881087
STTNN100,"1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate (Ether-PFHxS)",C6HF13O4S,CAS_RN: NA,FC(OC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,FC(OC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C6HF13O4S/c7-1(8,3(11,12)5(15,16)24(20,21)22)2(9,10)4(13,14)23-6(17,18)19/h(H,20,21,22)",IDFITEZJWGYLAO-UHFFFAOYSA-N,C6HF13O4S,POS,,,NA,3.3,415.9387959,416.9466209,414.9309708,NA,NA,DTXSID30881086
STTNN101,"1,1,2,2,3,3,4,4,5,5-decafluoro-5-(trifluoromethoxy)pentane-1-sulfonate (Ether-PFHxS)",C6HF13O4S,CAS_RN: NA,FC(OC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,FC(OC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"InChI=1S/C6HF13O4S/c7-1(8,3(11,12)5(15,16)24(20,21)22)2(9,10)4(13,14)23-6(17,18)19/h(H,20,21,22)",IDFITEZJWGYLAO-UHFFFAOYSA-N,C6HF13O4S,NEG,79.9593:84.9916:98.957,,NA,3.3,415.9387959,416.9466209,414.9309708,NA,NA,DTXSID30881086
STTNN102,"1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-oxooctane-1-sulfonate (Ketone-PFOS)",C8HF15O4S,CAS_RN: NA,O=C(C(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F,O=C(C(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F,"InChI=1S/C8HF15O4S/c9-2(10,1(24)3(11,12)13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)28(25,26)27/h(H,25,26,27)",OTPHSARACINGEX-UHFFFAOYSA-N,C8HF15O4S,POS,,,NA,2.56,477.9356023,478.9434273,476.9277773,NA,NA,DTXSID70881085
STTNN103,"1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-oxooctane-1-sulfonate (Ketone-PFOS)",C8HF15O4S,CAS_RN: NA,O=C(C(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F,O=C(C(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F,"InChI=1S/C8HF15O4S/c9-2(10,1(24)3(11,12)13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)28(25,26)27/h(H,25,26,27)",OTPHSARACINGEX-UHFFFAOYSA-N,C8HF15O4S,NEG,79.9584:98.9557:476.9297,,NA,2.56,477.9356023,478.9434273,476.9277773,NA,NA,DTXSID70881085
STTNN104,Citalopram,C20H21FN2O,CAS_RN: 59729-33-8,N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3",WSEQXVZVJXJVFP-UHFFFAOYSA-N,C20H21FN2O,POS,262.1027:234.0714:109.0448,,2.51,3.74,324.1637915,325.1716165,323.1559665,2771,2669,DTXSID8022826
STTNN105,Citalopram amide,C20H23FN2O2,CAS_RN: 64372-56-1,CN(CCCC1(OCc2c1ccc(c2)C(=O)N)c1ccc(cc1)F)C,CN(CCCC1(OCc2c1ccc(c2)C(=O)N)c1ccc(cc1)F)C,"InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(22)24)12-15(18)13-25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,24)",LYYWQJNKWCANAC-UHFFFAOYSA-N,C20H23FN2O2,POS,237.1074:280.1132:325.1711,,1.6,2.94,342.1743562,343.1821812,341.1665312,10193515,8369015,DTXSID10881084
STTNN106,Citalopram carboxylic acid,C20H22FNO3,CAS_RN: 440121-09-5,CN(CCCC1(OCc2c1ccc(c2)C(=O)O)c1ccc(cc1)F)C,CN(CCCC1(OCc2c1ccc(c2)C(=O)O)c1ccc(cc1)F)C,"InChI=1S/C20H22FNO3/c1-22(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(23)24)12-15(18)13-25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,24)",GECQEQCYCDJXJC-UHFFFAOYSA-N,C20H22FNO3,POS,237.1074:281.0972:326.1551,,2.75,4.08,343.1583718,344.1661968,342.1505467,9928044,8103677,DTXSID50881083
STTNN107,citalopram-N-oxide,C20H21FN2O2,CAS_RN: 63284-72-0,N#Cc1ccc2c(c1)COC2(CCC[N+](C)(C)[O-])c1ccc(cc1)F,N#Cc1ccc2c(c1)COC2(CCCN(=O)(C)C)c1ccc(cc1)F,"InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3",DIOGFDCEWUUSBQ-UHFFFAOYSA-N,C20H21FN2O2,POS,262.1027:234.0714:109.0448,,1.11,2.97,340.1587061,341.1665312,339.1508811,10068142,8243682,DTXSID50435141
STTNN108,desmethylcitalopram,C19H19FN2O,CAS_RN: 62498-67-3,CNCCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F,CNCCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F,"InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3",PTJADDMMFYXMMG-UHFFFAOYSA-N,C19H19FN2O,POS,262.1027:234.0714:293.1449,,3.25,3.53,310.1481414,311.1559665,309.1403164,162180,142424,DTXSID90881082
STTNN109,3-oxo-citalopram,C20H19FN2O2,CAS_RN: 372941-54-3,N#Cc1ccc2c(c1)C(=O)OC2(CCCN(C)C)c1ccc(cc1)F,N#Cc1ccc2c(c1)C(=O)OC2(CCCN(C)C)c1ccc(cc1)F,"InChI=1S/C20H19FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12H,3,10-11H2,1-2H3",ASGSMDPSNUXWMB-UHFFFAOYSA-N,C20H19FN2O2,POS,276.0819:258.0714:248.087,,1.51,2.74,338.1430561,339.1508811,337.135231,11484526,9659346,DTXSID30881081
STTNN110,Atenolol,C14H22N2O3,CAS_RN: 29122-68-7,OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",METKIMKYRPQLGS-UHFFFAOYSA-N,C14H22N2O3,POS,190.0863:145.0648:116.107,,0.1,-0.03,266.1630426,267.1708676,265.1552175,2249,2162,DTXSID2022628
STTNN111,Metoprolol,C15H25NO3,CAS_RN: 37350-58-6,COCCc1ccc(cc1)OCC(CNC(C)C)O,COCCc1ccc(cc1)OCC(CNC(C)C)O,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,C15H25NO3,POS,191.107:159.081:116.107,,1.79,1.69,267.1834437,268.1912687,266.1756186,4171,4027,DTXSID2023309
STTNN112,Metoprolol acid,C14H21NO4,CAS_RN: 56392-14-4,OC(COc1ccc(cc1)CC(=O)O)CNC(C)C,OC(COc1ccc(cc1)CC(=O)O)CNC(C)C,"InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)",PUQIRTNPJRFRCZ-UHFFFAOYSA-N,C14H21NO4,POS,145.064:191.0696:165.0541,,1.15,-2.34,267.1470582,268.1548832,266.1392331,62936,56653,DTXSID70881080
STTNN113,Atrazine,C8H14Cl1N5,CAS_RN: 1912-24-9,CCNc1nc(NC(C)C)nc(n1)Cl,CCNc1nc(NC(C)C)nc(n1)Cl,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,C8H14ClN5,POS,174.0541:104.001:68.0243,,1.53,2.82,215.0937732,216.1015982,214.0859481,2256,2169,DTXSID9020112
STTNN114,Atrazine-2-hydroxy,C8H15N5O,CAS_RN: 2163-68-0,CCNc1nc(NC(C)C)nc(n1)O,CCNc1nc(NC(C)C)nc(n1)O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,C8H15N5O,POS,156.088:114.0662:86.0349,,0.4,-1.74,197.1276601,198.1354852,196.1198351,16553,15693,DTXSID6037807
STTNN115,Atrazine-2-hydroxy,C8H15N5O,CAS_RN: 2163-68-0,CCNc1nc(NC(C)C)nc(n1)O,CCNc1nc(NC(C)C)nc(n1)O,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,C8H15N5O,NEG,154.0734:125.0833:83.0615,,0.4,-1.74,197.1276601,198.1354852,196.1198351,16553,15693,DTXSID6037807
STTNN116,Diclofenac,C14H11Cl2NO2,CAS_RN: 79183-19-0,OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,C14H11Cl2NO2,POS,278.0134:250.0185:215.0496,,4.06,4.02,295.016684,296.024509,294.008859,3033,2925,DTXSID6022923
STTNN117,Diclofenac,C14H11Cl2NO2,CAS_RN: 79183-19-0,OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,C14H11Cl2NO2,NEG,250.02:214.043:178.067,,4.06,4.02,295.016684,296.024509,294.008859,3033,2925,DTXSID6022923
STTNN118,Isoproturon,C12H18N2O,CAS_RN: 34123-59-6,O=C(N(C)C)Nc1ccc(cc1)C(C)C,O=C(N(C)C)Nc1ccc(cc1)C(C)C,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,C12H18N2O,POS,165.102:134.096:72.0444,,2.32,2.84,206.1419132,207.1497382,205.1340882,36679,33695,DTXSID1042077
STTNN119,Sulfamethoxazole,C10H11N3O3S,CAS_RN: 129378-89-8,Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,C10H11N3O3S,POS,156.012:108.044:92.0495,,0.89,0.48,253.0521119,254.059937,252.0442869,5329,5138,DTXSID8026064
STTNN120,Sulfamethoxazole,C10H11N3O3S,CAS_RN: 129378-89-8,Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,C10H11N3O3S,NEG,145.6013:63.9625:92.0506,,0.89,0.48,253.0521119,254.059937,252.0442869,5329,5138,DTXSID8026064
STTNN121,Terbutylazine,C9H16ClN5,CAS_RN: 5915-41-3,CCNc1nc(Cl)nc(n1)NC(C)(C)C,CCNc1nc(Cl)nc(n1)NC(C)(C)C,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,C9H16ClN5,POS,174.054:146.023:104.001,,1.26,3.27,229.1094232,230.1172483,228.1015982,22206,20848,DTXSID4027608
STTNN122,Desethylterbutylazine,C7H12ClN5,CAS_RN: 30125-63-4,Nc1nc(nc(n1)Cl)NC(C)(C)C,Nc1nc(nc(n1)Cl)NC(C)(C)C,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,C7H12ClN5,POS,146.0228:104.001:79.0058,,-0.1,2.23,201.0781231,202.0859481,200.0702981,108201,97278,DTXSID80184211
STTNN123,Venlafaxine,C17H27NO2,CAS_RN: 93413-46-8,COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C,COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,C17H27NO2,POS,260.2009:215.143:58.0651,,2.91,3.28,277.2041791,278.2120041,276.1963541,5656,5454,DTXSID6023737
STTNN124,O-Desmethyl Venlafaxine,C16H25NO2,CAS_RN: 93413-62-8,CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C,CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3",KYYIDSXMWOZKMP-UHFFFAOYSA-N,C16H25NO2,POS,58.0661:107.0485:133.064,,2.26,2.72,263.188529,264.1963541,262.180704,125017,111300,DTXSID40869118
STTNN125,Tramadol,C16H25NO2,CAS_RN: 27203-92-5,COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C,COc1cccc(c1)C1(O)CCCCC1CN(C)C,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",TVYLLZQTGLZFBW-UHFFFAOYSA-N,C16H25NO2,POS,246.1852:58.0651:56.0498,,2.51,3.01,263.188529,264.1963541,262.180704,5523,5322,DTXSID00860388
STTNN126,N-Desmethyl Venlafaxine,C16H25NO2,CAS_RN: 149289-30-5,CNCC(C1(O)CCCCC1)c1ccc(cc1)OC,CNCC(C1(O)CCCCC1)c1ccc(cc1)OC,"InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3",MKAFOJAJJMUXLW-UHFFFAOYSA-N,C16H25NO2,POS,121.064:44.0514:147.0796,,2.37,3.07,263.188529,264.1963541,262.180704,3501942,2741972,DTXSID20881050
STTNN127,Tramadol N-Oxide,C16H25NO3,CAS_RN: 147441-56-3,COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[N+](C)(C)[O-],COc1cccc(c1)C1(O)CCCCC1CN(=O)(C)C,"InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",HBXKSXMNNGHBEA-UHFFFAOYSA-N,C16H25NO3,POS,135.0434:58.0658:107.0483,,-0.12,2.24,279.1834437,280.1912687,278.1756186,22016064,31047297,NO_MATCH
STTNN128,Benzotriazole,C6H5N3,CAS_RN: 866187-25-9,c1ccc2c(c1)[nH]nn2,c1ccc2c(c1)[nH]nn2,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,POS,92.0495:65.0386:53.00228,,1.34,1.17,119.0483472,120.0561722,118.0405221,7220,6950,DTXSID6020147
STTNN129,1H-Benzotriazole-5-carboxylic acid,C7H5N3O2,CAS_RN: 23814-12-2,OC(=O)c1ccc2c(c1)[nH]nn2,OC(=O)c1ccc2c(c1)[nH]nn2,"InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)",GUOVBFFLXKJFEE-UHFFFAOYSA-N,C7H5N3O2,POS,65.0393:80.05:108.0446,,1.46,1.05,163.0381764,164.0460015,162.0303514,72917,65749,DTXSID10881049
STTNN130,2-Benzothiazolsulfonic acid,C7H5NO3S2,CAS_RN: 941-57-1,OS(=O)(=O)c1nc2c(s1)cccc2,OS(=O)(=O)c1nc2c(s1)cccc2,"InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)",ZCXGMSGCBDSEOY-UHFFFAOYSA-N,C7H5NO3S2,NEG,134.0076:150.0026,,1.67,-0.99,214.9710844,215.9789094,213.9632594,30647,28443,DTXSID80240528
STTNN131,3-nitrobenzenesulfonate,C6H5NO5S,CAS_RN: 127-68-4,O=[N+]([O-])c1cccc(c1)S(=O)(=O)O,O=N(=O)c1cccc(c1)S(=O)(=O)O,"InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)",ONMOULMPIIOVTQ-UHFFFAOYSA-N,C6H5NO5S,NEG,79.9573:59.0139:155.9867,,0.69,-1.35,202.988843,203.996668,201.9810179,7387,7109,DTXSID3048079
STTNN132,4-hydroxybenzenesulfonate,C6H6O4S,CAS_RN: 10580-19-5,Oc1ccc(cc1)S(=O)(=O)O,Oc1ccc(cc1)S(=O)(=O)O,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",FEPBITJSIHRMRT-UHFFFAOYSA-N,C6H6O4S,NEG,79.9573:59.0139:93.0346,,-1.67,-1.65,173.9986794,175.0065044,172.9908543,4765,4601,DTXSID1046421
STTNN133,4-isopropyl benzene sulfonic acid,C9H12O3S,CAS_RN: 16066-35-6,CC(c1ccc(cc1)S(=O)(=O)O)C,CC(c1ccc(cc1)S(=O)(=O)O)C,"InChI=1S/C9H12O3S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)",CVLHGLWXLDOELD-UHFFFAOYSA-N,C9H12O3S,NEG,183.0127:119.0499:79.9575,,1.81,0.29,200.0507149,201.05854,199.0428899,6640,6388,DTXSID1044932
STTNN134,Phenoxy acetic acid,C8H8O3,CAS_RN: 122-59-8,OC(=O)COc1ccccc1,OC(=O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",LCPDWSOZIOUXRV-UHFFFAOYSA-N,C8H8O3,NEG,93.0346:65.0398,,1.34,1.33,152.0473441,153.0551692,151.0395191,19188,18107,DTXSID9025873
STTNN135,4-nonylphenol,C15H24O,CAS_RN: 104-40-5,CCCCCCCCCc1ccc(cc1)O,CCCCCCCCCc1ccc(cc1)O,"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3",IGFHQQFPSIBGKE-UHFFFAOYSA-N,C15H24O,NEG,106.04241:119.05024:191.05024,,6.19,5.99,220.1827154,221.1905404,219.1748904,1752,1688,DTXSID5033836
STTNN136,4-octylphenol*,C14H22O,CAS_RN: 1806-26-4,CCCCCCCCc1ccc(cc1)O,CCCCCCCCc1ccc(cc1)O,"InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3",NTDQQZYCCIDJRK-UHFFFAOYSA-N,C14H22O,NEG,,177.1648743:189.1284887:93.03458836,5.66,5.5,206.1670653,207.1748904,205.1592403,15730,14958,DTXSID9022312
STTNN137,4-tert-octylphenol*,C14H22O,CAS_RN: 140-66-9,CC(c1ccc(cc1)O)(CC(C)(C)C)C,CC(c1ccc(cc1)O)(CC(C)(C)C)C,"InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3",ISAVYTVYFVQUDY-UHFFFAOYSA-N,C14H22O,NEG,133.06588:117.03459:93.03459,,4.93,5.28,206.1670653,207.1748904,205.1592403,8814,8483,DTXSID9022360
STTNN138,bisphenol A,C15H16O2,CAS_RN: 80-05-7,CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",IISBACLAFKSPIT-UHFFFAOYSA-N,C15H16O2,NEG,211.07644:133.06588:93.03458,,3.43,3.64,228.1150298,229.1228548,227.1072047,6623,6371,DTXSID7020182
STTNN139,bisphenol AF,C15H10F6O2,CAS_RN: 1478-61-1,FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F,FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F,"InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H",ZFVMWEVVKGLCIJ-UHFFFAOYSA-N,C15H10F6O2,NEG,265.0482:68.9958:143.0397,,2.82,4.47,336.0584988,337.0663238,335.0506738,73864,66498,DTXSID7037717
STTNN140,bisphenol AP,C20H18O2,CAS_RN: 1571-75-1,Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)C,Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)C,"InChI=1S/C20H18O2/c1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h2-14,21-22H,1H3",VOWWYDCFAISREI-UHFFFAOYSA-N,C20H18O2,NEG,274.0999:273.0921:93.0346,,4.57,4.86,290.1306798,291.1385049,289.1228548,623849,541979,DTXSID5051444
STTNN141,bisphenol B,C16H18O2,CAS_RN: 77-40-7,CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C,CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C,"InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3",HTVITOHKHWFJKO-UHFFFAOYSA-N,C16H18O2,NEG,211.07644:117.0346:93.03458,,3.96,4.13,242.1306798,243.1385049,241.1228548,66166,59553,DTXSID4022442
STTNN142,bisphenol BP ,C25H20O2,CAS_RN: 1844-01-5,Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)c1ccccc1,Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)c1ccccc1,"InChI=1S/C25H20O2/c26-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(27)18-14-22/h1-18,26-27H",BATCUENAARTUKW-UHFFFAOYSA-N,C25H20O2,NEG,,323.1441388:93.03458836:77.03967374,5.84,6.08,352.1463299,353.1541549,351.1385049,232881,203015,DTXSID70283308
STTNN143,bisphenol C,C17H20O2,CAS_RN: 79-97-0,Oc1ccc(cc1C)C(c1ccc(c(c1)C)O)(C)C,Oc1ccc(cc1C)C(c1ccc(c(c1)C)O)(C)C,"InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3",YMTYZTXUZLQUSF-UHFFFAOYSA-N,C17H20O2,NEG,,239.1077533:149.0971886:93.03458836,4.35,4.74,256.1463299,257.1541549,255.1385049,6620,6368,DTXSID8047890
STTNN144,bisphenol E,C14H14O2,CAS_RN: 2081-08-5,CC(c1ccc(cc1)O)c1ccc(cc1)O,CC(c1ccc(cc1)O)c1ccc(cc1)O,"InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3",HCNHNBLSNVSJTJ-UHFFFAOYSA-N,C14H14O2,NEG,,197.0608031:117.0345884:93.03458836,3.08,3.19,214.0993797,215.1072047,213.0915547,608116,528599,DTXSID3047891
STTNN145,"4,4'-bisphenol F**",C13H12O2,CAS_RN: 620-92-8,Oc1ccc(cc1)Cc1ccc(cc1)O,Oc1ccc(cc1)Cc1ccc(cc1)O,"InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2",PXKLMJQFEQBVLD-UHFFFAOYSA-N,C13H12O2,NEG,,105.0345884:171.0815386:93.03458836,2.73,3.06,200.0837296,201.0915547,199.0759046,12111,11614,DTXSID9022445
STTNN146,"2,2-bisphenol F**",C13H12O2,CAS_RN: 246702-09,Oc1ccccc1Cc1ccccc1O,Oc1ccccc1Cc1ccccc1O,"InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2",MQCPOLNSJCWPGT-UHFFFAOYSA-N,C13H12O2,NEG,,183.045153:105.0345884:93.03458836,2.73,3.06,200.0837296,201.0915547,199.0759046,75575,68100,DTXSID4022446
STTNN147,bisphenol FL,C25H18O2,CAS_RN: 3236-71-3,Oc1ccc(cc1)C1(c2ccc(cc2)O)c2ccccc2c2c1cccc2,Oc1ccc(cc1)C1(c2ccc(cc2)O)c2ccccc2c2c1cccc2,"InChI=1S/C25H18O2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26-27H",YWFPGFJLYRKYJZ-UHFFFAOYSA-N,C25H18O2,NEG,,321.0921032:255.0815386:93.03458836,4.79,6.08,350.1306798,351.1385049,349.1228548,76716,69174,DTXSID5037731
STTNN148,bisphenol G,C21H28O2,CAS_RN: 127-54-8,CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,"InChI=1S/C21H28O2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3",IJWIRZQYWANBMP-UHFFFAOYSA-N,C21H28O2,NEG,,295.1703536:177.1284887:135.0815386,6.11,6.55,312.2089301,313.2167552,311.2011051,228537,198910,DTXSID30281401
STTNN149,bisphenol M,C24H26O2,CAS_RN: 13595-25-0,CC(c1ccc(cc1)O)(c1cccc(c1)C(c1ccc(cc1)O)(C)C)C,CC(c1ccc(cc1)O)(c1cccc(c1)C(c1ccc(cc1)O)(C)C)C,"InChI=1S/C24H26O2/c1-23(2,17-8-12-21(25)13-9-17)19-6-5-7-20(16-19)24(3,4)18-10-14-22(26)15-11-18/h5-16,25-26H,1-4H3",PVFQHGDIOXNKIC-UHFFFAOYSA-N,C24H26O2,NEG,,211.1128387:93.03458836:329.1547035,6.12,6.25,346.1932801,347.2011051,345.185455,3292100,2540817,DTXSID7065548
STTNN150,bisphenol P,C24H26O2,CAS_RN: 2167-51-3,CC(c1ccc(cc1)O)(c1ccc(cc1)C(c1ccc(cc1)O)(C)C)C,CC(c1ccc(cc1)O)(c1ccc(cc1)C(c1ccc(cc1)O)(C)C)C,"InChI=1S/C24H26O2/c1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20/h5-16,25-26H,1-4H3",GIXXQTYGFOHYPT-UHFFFAOYSA-N,C24H26O2,NEG,,211.1128387:93.03458836:329.1547035,6.12,6.25,346.1932801,347.2011051,345.185455,630355,547401,DTXSID0058693
STTNN151,bisphenol S ,C12H10O4S,CAS_RN: 80-09-1,Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H",VPWNQTHUCYMVMZ-UHFFFAOYSA-N,C12H10O4S,NEG,185.0608:108.0217:155.9886,,1.83,1.65,250.0299795,251.0378045,249.0221545,6626,6374,DTXSID3022409
STTNN152,bisphenol TMC,C21H26O2,CAS_RN: 129188-99-4,CC1CC(C)(C)CC(C1)(c1ccc(cc1)O)c1ccc(cc1)O,CC1CC(C)(C)CC(C1)(c1ccc(cc1)O)c1ccc(cc1)O,"InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3",UMPGNGRIGSEMTC-UHFFFAOYSA-N,C21H26O2,NEG,,93.0346:293.1547035:213.1284887,6.06,6.29,310.1932801,311.2011051,309.185455,4134035,3346809,DTXSID50881048
STTNN153,bisphenol Z,C18H20O2,CAS_RN: 843-55-0,Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,"InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2",SDDLEVPIDBLVHC-UHFFFAOYSA-N,C18H20O2,NEG,,93.03458836:239.1441388:251.1077533,4.53,5,268.1463299,269.1541549,267.1385049,232446,202599,DTXSID4047963
STTNN154,tetrabromobisphenol A,C15H12Br4O2,CAS_RN: 79-94-7,CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,"InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",VEORPZCZECFIRK-UHFFFAOYSA-N,C15H12Br4O2,NEG,79.98189:80.9168:288.8869,,7.29,7.2,539.7570802,540.7649052,538.7492552,6618,6366,DTXSID1026081
STTNN155,Acesulfam,C4H5NO4S,CAS_RN: 33665-90-6,O=C1C=C(C)OS(=O)(=O)N1,O=C1C=C(C)OS(=O)(=O)N1,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)",YGCFIWIQZPHFLU-UHFFFAOYSA-N,C4H5NO4S,NEG,82.0298:77.9655:98.0247,,-0.31,-1.33,162.9939283,164.0017534,161.9861033,36573,33607,DTXSID0048006
STTNN156,Sucralose,C12H19Cl3O8,CAS_RN: 56038-13-2,ClCC1OC(C(C1O)O)(CCl)OC1OC(CO)C(C(C1O)O)Cl,ClCC1OC(C(C1O)O)(CCl)OC1OC(CO)C(C(C1O)O)Cl,"InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2",BAQAVOSOZGMPRM-UHFFFAOYSA-N,C12H19Cl3O8,NEG,359.03,,0.68,-1,396.0145507,397.0223757,395.0067257,5066234,4243140,NO_MATCH