Header,Source_header,URL_header,Description_header,Example_1,Example_2,Example_3,Example_4 Norman_SusDat_ID,SusDat,https://www.norman-network.com/nds/susdat/,Unique NORMAN ID,NS00000001,NS00000096,NS00054287,NS00028498 Name,"Reza Aalizadeh, University of Athens",,Standard chosen name for SusDat,Sulfaclozine,Bifenox,Iodotrimethylsilane,"Benzenamine, 4-chloro-N-ethyl-2-nitro-" Name_Dashboard,CompTox Dashboard,https://comptox.epa.gov/dashboard/,Name retrieved from the CompTox Dashboard,Sulfaclozine,Bifenox,,"Benzenamine, 4-chloro-N-ethyl-2-nitro-" Name_ChemSpider,ChemSpider,https://www.chemspider.com/,Name retrieved from ChemSpider,Sulfaclozine,Bifenox,,4-Chloro-N-ethyl-2-nitroaniline Name_IUPAC,IUPAC,,IUPAC Name,4-amino-N-(6-chloropyrazin-2-yl)benzenesulfonamide,"methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate",,4-chloro-N-ethyl-2-nitroaniline Synonyms_ChemSpider,ChemSpider,https://www.chemspider.com/,Synonyms from ChemSpider,"N~1~-(6-chloropyrazinyl)sulfanilamide;4-amino-N-(6-chloropyrazin-2-yl)benzenesulfonamide;Sulfaclozine;203-044-0;Sulfachloropyrazine Sodium;Benzenesulfonamide, 4-amino-N-(6-chloro-2-pyrazinyl)-;4-Amino-N-(6-chloro-2-pyrazinyl)benzenesulfonamide;N(sup 1)-(6-Chloropyrazinyl)sulfanilamide;N1-(6-Chlor-2-pyrazinyl)sulfanilamid;Sulfaclozine [INN];Sulfachlorpyrazin;MFCD00868569;UNII:69YP7Z48CW;UNII-69YP7Z48CW;Sulfaclozinum [INN-Latin];Sulfaclozina [INN-Spanish];EINECS 203-044-0;Sulfaclozine sodium;4-azanyl-N-(6-chloranylpyrazin-2-yl)benzenesulfonamide;[(4-aminophenyl)sulfonyl](6-chloropyrazin-2-yl)amine;Sulfachloropyrazine","2,4-Dichlorophenyl 3-(Methoxycarbonyl)-4-nitrophenyl Ether;Bifenox;255-894-7;42576023;2,4-Dichlorophenyl 3-methoxycarbonyl-4-nitrophenyl ether2246;organophosphorus;Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro-, methyl ester;Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;5-(2,4-Dichlorophénoxy)-2-nitrobenzoate de méthyle;Methyl-5-(2,4-dichlorphenoxy)-2-nitrobenzoat;EINECS 255-894-7;5-(2,4-dichlorophenoxy)-2-nitro-benzoic acid methyl ester;NCGC00166176-01;UNII-KSB85XT26Y;UNII:KSB85XT26Y;Bifenox 10 ?g/mL in Acetonitrile;Bifenox 10 ?g/mL in Cyclohexane;MODOWN(R);5-(2,4-Dichlorophenoxy)-2-nitrobenzoic acid methyl ester;Bifenox [ANSI:BSI:ISO];MODOWN;Bifenox 10 µg/mL in Cyclohexane;Bifenox 10 µg/mL in Acetonitrile;CHEMBL449928;methyl 5-(2,4-dichlorophenoxy)-2-nitro-benzoate;OR-1744;[42576-02-3];Modown 4 flowable;2,4-Dichlorophenyl 3-Methoxycarbonyl-4-nitrophenyl ether;Methyl 5-(2',4'-dichlorophenoxy)-2-nitrobenzoate",,"N1-ethyl-4-chloro-2-nitroaniline;N-(4-chloro-2-nitrophenyl)-N-ethylamine;Aniline, 4-chloro-N-ethyl-2-nitro-;249-055-4;Benzenamine, 4-chloro-N-ethyl-2-nitro-;4-Chloro-N-ethyl-2-nitroaniline;(4-chloro-2-nitrophenyl)ethylamine;Benzenamine,4-chloro-N-ethyl-2-nitro-;N-ETHYL 4-CHLORO-2-NITROANILINE;N-Ethyl-4-chloro-2-nitroaniline" Reliability_of_Synonyms_ChemSpider,ChemSpider,https://www.chemspider.com/,Reliability score of synonyms from source,4;4;4;3;2;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0,4;4;3;2;2;2;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0,,4;4;4;3;1;1;0;0;0;0 CAS_RN,"Reza Aalizadeh, University of Athens",,Standard chosen CAS Registry Number (CAS_RN) for SusDat,CAS_RN: 102-65-8,CAS_RN: 42576-02-3,CAS_RN: 16029-98-4,CAS_RN: 28491-95-4 CAS_RN_Dashboard,CompTox Dashboard,https://comptox.epa.gov/dashboard/,CAS RN from CompTox Dashboard,102-65-8,42576-02-3,,28491-95-4 CAS_RN_PubChem,PubChem,https://pubchem.ncbi.nlm.nih.gov/,CAS RN from PubChem,102-65-8;27890-59-1,42576-02-3,,28491-95-4 CAS_RN_Cactus,Cactus,https://cactus.nci.nih.gov/,CAS RN from Cactus,33303-64-9;27890-59-1;102-65-8,42576-02-3,,28491-95-4;2938-69-4 CAS_RN_ChemSpider,ChemSpider,https://www.chemspider.com/,CAS RN from ChemSpider,27890-59-1;102-65-8,42576-02-3,,28491-95-4;2938-69-4 Reliability_of_CAS_ChemSpider,ChemSpider,https://www.chemspider.com/,Reliability score of CASRN from source,5;5,5,,5 Validation_Level,"Reza Aalizadeh, University of Athens",,Internal validation levels set for compounds submitted to NORMAN to verify their reported chemical identifiers by cross-referencing public databases. ,Level 4,Level 2,Level 2,Level 2 SMILES,"Reza Aalizadeh, University of Athens",,Standard chosen SMILES for SusDat,c1cc(ccc1N)S(=O)(=O)Nc2cncc(n2)Cl,COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-],I[Si](C)(C)C,CCNc1ccc(Cl)cc1[N+](=O)[O-] SMILES_Dashboard,CompTox Dashboard,https://comptox.epa.gov/dashboard/,SMILES from CompTox,NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=CC(Cl)=N1,COC(=O)C1=C(C=CC(OC2=CC=C(Cl)C=C2Cl)=C1)[N+]([O-])=O,C[Si](C)(C)I,CCNC1=CC=C(Cl)C=C1[N+]([O-])=O StdInChI,"Reza Aalizadeh, University of Athens",,Standard InChI for SMILES,"InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)","InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3","InChI=1/C3H9ISi/c1-5(2,3)4/h1-3H3","InChI=1S/C8H9ClN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3" StdInChIKey,"Reza Aalizadeh, University of Athens",,Standard InChIKey for SMILES,QKLPUVXBJHRFQZ-UHFFFAOYSA-N,SUSRORUBZHMPCO-UHFFFAOYSA-N,CSRZQMIRAZTJOY-UHFFFAOYSA-N,PVIUZYZWJNQCIR-UHFFFAOYSA-N MS_Ready_SMILES,CompTox Dashboard,https://comptox.epa.gov/dashboard/,Standard MS_Ready_SMILES,c1cc(ccc1N)S(=O)(=O)Nc1cncc(n1)Cl,COC(=O)c1c(ccc(c1)Oc1c(cc(cc1)Cl)Cl)N(=O)=O,I[Si](C)(C)C,CCNc1ccc(Cl)cc1N(=O)=O MS_Ready_StdInChI,CompTox Dashboard,https://comptox.epa.gov/dashboard/,Standard MS_Ready_StdInChI,"InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)","InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3","InChI=1S/C3H9ISi/c1-5(2,3)4/h1-3H3","InChI=1S/C8H9ClN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3" MS_Ready_StdInChIKey,CompTox Dashboard,https://comptox.epa.gov/dashboard/,Standard MS_Ready_StdInChIKey,QKLPUVXBJHRFQZ-UHFFFAOYSA-N,SUSRORUBZHMPCO-UHFFFAOYSA-N,CSRZQMIRAZTJOY-UHFFFAOYSA-N,PVIUZYZWJNQCIR-UHFFFAOYSA-N Source,NORMAN-SLE,https://www.norman-network.com/nds/SLE/,source NORMAN-SLE lists for this SusDat entry,S1; S17; S2; S21; S32; S33; S56; S6; S71,S17; S2; S21; S27; S32; S33; S4; S51; S60; S65; S69; S71; S78; S99,S2; S27; S32; S33; S49; S71,S17; S32; S71 PubChem_CID,PubChem,https://pubchem.ncbi.nlm.nih.gov/,PubChem Compound Identifier,66890,39230,85247,97006 ChemSpiderID,ChemSpider,https://www.chemspider.com/,ChemSpider Identifier,60252,35891,Not Retrieved,87574 DTXSID,CompTox Dashboard,https://comptox.epa.gov/dashboard/,DSSTox substance identifier,DTXSID60144515,DTXSID1040320,DTXSID4065997,DTXSID5067392 Molecular_Formula,CompTox Dashboard,https://comptox.epa.gov/dashboard/,Molecular Formula,C10H9Cl1N4O2S1,C14H9Cl2N1O5,C3H9ISi,C8H9Cl1N2O2 Monoiso_Mass,CompTox Dashboard,https://comptox.epa.gov/dashboard/,Monoisotopic Mass,284.013474,340.985778,199.9518248,200.035255 M+H+,CompTox Dashboard,https://comptox.epa.gov/dashboard/,Mass of [M+H]+ ion,285.02075,341.993054,200.9591,201.042532 M-H-,CompTox Dashboard,https://comptox.epa.gov/dashboard/,Mass of [M-H]- ion,283.006198,339.978501,198.9445,199.027979 Pred_RTI_Positive_ESI,"Reza Aalizadeh, University of Athens",rti.chem.uoa.gr,Predicted Retention Time Interpolation scale in positive electrospray ionization,265.02,697.54,NA,602.72 Uncertainty_RTI_pos,"Reza Aalizadeh, University of Athens",rti.chem.uoa.gr,Uncertainity in predicted Retention Time Interpolation scale in positive electrospray ionization,Covered by Model,Covered by Model,NA,Covered by Model Pred_RTI_Negative_ESI,"Reza Aalizadeh, University of Athens",rti.chem.uoa.gr,Predicted Retention Time Interpolation scale in negative electrospray ionization,199.22,664.89,NA,542.67 Uncertainty_RTI_neg,"Reza Aalizadeh, University of Athens",rti.chem.uoa.gr,Uncertainity in predicted Retention Time Interpolation scale in negative electrospray ionization,Covered by Model,Covered by Model,NA,Covered by Model Tetrahymena_pyriformis_toxicity,"Reza Aalizadeh, University of Athens",ToxTrAMS,Toxic endpoint as per Tetrahymena Pyriformis toxicity study,3.62,4.92,3.206832311,4.29 IGC50_48_hr_ug/L,"Reza Aalizadeh, University of Athens",ToxTrAMS,50% Inhibition Growth Concentration,68238.83,4085.33,124191.8398,10355.03 Uncertainty_Tetrahymena_pyriformis_toxicity,"Reza Aalizadeh, University of Athens",ToxTrAMS,Uncertainity in Toxic endpoint as per Tetrahymena Pyriformis toxicity study,outside of Chemical space,outside of Chemical space,Covered by Model,Covered by Model Daphnia_toxicity,"Reza Aalizadeh, University of Athens",ToxTrAMS,Toxic endpoint as per Daphnia toxicity study,3.3,5.79,0.85680291,4.67 LC50_48_hr_ug/L,"Reza Aalizadeh, University of Athens",ToxTrAMS,Lethal concentration 50% dose,141254.6,555.97,27804971.96,4265.07 Uncertainty_Daphnia_toxicity,"Reza Aalizadeh, University of Athens",ToxTrAMS,Uncertainity in toxic endpoint as per Daphnia toxicity study,Covered by Model,Covered by Model,Experimental proof is needed,Covered by Model Algae_toxicity,"Reza Aalizadeh, University of Athens",ToxTrAMS,Toxic endpoint as per algae toxicity study,5.41,5.91,3.837743503,5.29 EC50_72_hr_ug/L,"Reza Aalizadeh, University of Athens",ToxTrAMS,Half maximal effective concentration,1092.36,420.61,29052.39024,1030.27 Uncertainty_Algae_toxicity,"Reza Aalizadeh, University of Athens",ToxTrAMS,Uncertainity in toxic endpoint as per algae toxicity study,Covered by Model,Covered by Model,Covered by Model,Covered by Model Pimephales_promelas_toxicity,"Reza Aalizadeh, University of Athens",ToxTrAMS,Toxic endpoint as per Pimephales promelas toxicity study,3.43,6.17,5.009220806,4.98 LC50_96_hr_ug/L,"Reza Aalizadeh, University of Athens",ToxTrAMS,Lethal concentration 50% dose,105021.25,230.41,1957.512601,2071.9 Uncertainty_Pimephales_promelas_toxicity,"Reza Aalizadeh, University of Athens",ToxTrAMS,Uncertainity in Toxic endpoint as per Pimephales promelas toxicity study,Covered by Model,Covered by Model,Covered by Model,Covered by Model logKow_EPISuite,"Reza Aalizadeh, University of Athens",EPIsuite,"Estimated log octanol-water partition coefficient, log KOW",0.31,4.15,2.99,3.15 Exp_logKow_EPISuite,"Reza Aalizadeh, University of Athens",EPIsuite,"Estimated exponential log octanol-water partition coefficient, log KOW",NA,4.48,NA,NA ChemSpider_ID_based_on_InChIKey,"Reza Aalizadeh, University of Athens",https://www.chemspider.com/,ChemSpider ID based on the InChIKey entry,60252,35891,Not Retrieved,87574 alogp_ChemSpider,ChemSpider,https://www.chemspider.com/,AlogP value retrieved from ChemSpider,0.81,NA,Not Retrieved,NA xlogp_ChemSpider,ChemSpider,https://www.chemspider.com/,XlogP value retrieved from ChemSpider,NA,4.6,Not Retrieved,3.2 Species,"Peter Von der Ohe, UBA",ToxTrAMS,"Species used for calculation of PNEC (One of the Daphnia Magna, Algae or Pimephales Promelas that shows the lowest LC50)",Selenastrum capricornutum,Pimephales promelas,Pimephales promelas,Selenastrum capricornutum Uncertainty,"Peter Von der Ohe, UBA",ToxTrAMS,Uncertainty of one of the species that show lowest LC50. It tells you how reliable is the predicted PNEC value,Covered by Model,Covered by Model,Covered by Model,Covered by Model ExposureScore_Water_KEMI,"Stellan Fischer, KEMI",,"Exposure Score for water, derived by Stellan Fischer, KEMI",0.17,0.22,0.3,0.17 HazScore_EcoChronic_KEMI,"Stellan Fischer, KEMI",,"Chronic Hazard Score, derived by Stellan Fischer, KEMI",0.13,0.16,0.03,0.13 ValidationLevel_KEMI,"Stellan Fischer, KEMI",,"Validation level provided by Stellan Fischer, KEMI",4,2,2,2 Prob. of GC,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probability chemical is measureable with gas chromatography,0,0.226,1,0.007 Prob. RPLC,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probability chemical is measureable with reverse phase liquid chromatography,1,0.774,0,0.993 Pred. Chromatography,"Reza Aalizadeh, University of Athens",ToxTrAMS,Predicted preferred chromatography,RPLC,RPLC,GC,RPLC Prob. of both Ionization Source,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probability chemical is ionisable with both methods,0,0,0,0 Prob. EI,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probability chemical is ionisable with electron impact,0,0.464,1,0.716 Prob. ESI,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probability chemical is ionisable with electrospray,1,0.536,0,0.283 Pred. Ionization source,"Reza Aalizadeh, University of Athens",ToxTrAMS,Predicted ionisation source,ESI,ESI,EI,EI Prob. both ESI mode,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probability chemical is measureable with both electrospray modes,0.928,0.116,0.014,0.716 Prob. +ESI,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probability chemical is ionisable in positive electrospray mode,0.058,0.192,0.985,0.001 Prob. -ESI,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probability chemical is ionisable in negative electrospray mode,0.014,0.693,0.001,0.282 Pred. ESI mode,"Reza Aalizadeh, University of Athens",ToxTrAMS,Predicted preferred electrospray ionisation mode,Both Polarities,Negative ESI,Positive ESI,Both Polarities Preferable Platform by decision Tree,"Reza Aalizadeh, University of Athens",ToxTrAMS,Probable preferred analytical platform by decision tree,RPLC_+ESI,GC-EI,GC-EI,RPLC_-ESI Synonyms,"Reza Aalizadeh, University of Athens",,Additional chemical name synonyms,,,,0 Koc_min_experimental (L/kg),CompTox Dashboard,https://comptox.epa.gov/dashboard/,minimum experimental organic carbon-water partition co-efficient,,,, Koc_max_experimental (L/kg),CompTox Dashboard,https://comptox.epa.gov/dashboard/,maximum experimental organic carbon-water partition co-efficient,,,, Koc_min_predicted (L/kg),CompTox Dashboard,https://comptox.epa.gov/dashboard/,minimum predicted organic carbon-water partition co-efficient,283.378,9944.97,167.108,149.435 Koc_max_predicted (L/kg),CompTox Dashboard,https://comptox.epa.gov/dashboard/,maximum predicted organic carbon-water partition co-efficient,283.378,9944.97,167.108,149.435