{"NORMAN SusDat ID":"NS00010282","Compound name":"Triclosan","Compound name in EPA DSSTox":"Triclosan","IUPAC name":"5-chloro-2-(2,4-dichlorophenoxy)phenol","CAS RN":"3380-34-5","CAS RN in EPA DSSTox":"3380-34-5","CAS RN in PubChem":"3380-34-5;88032-08-0;112099-35-1;164325-69-3;261921-78-2","SMILES":"C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl","SMILES in EPA DSSTox":"OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1","InChI string":"InChI=1S\/C12H7Cl3O2\/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16\/h1-6,16H","InChIKey":"XEFQLINVKFYRCS-UHFFFAOYSA-N","MS ready SMILES":"c1cc(c(cc1Cl)O)Oc1c(cc(cc1)Cl)Cl","MS ready StdInChI string":"InChI=1S\/C12H7Cl3O2\/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16\/h1-6,16H","MS ready StdInChIKey":"XEFQLINVKFYRCS-UHFFFAOYSA-N","Source":"S1; S101; S108; S109; S110; S112; S115; S13; S15; S16; S17; S19; S2; S21; S22; S23; S27; S28; S3; S32; S33; S34; S35; S36; S39; S42; S48; S51; S53; S55; S61; S70; S71; S73; S77; S79; S84; S87; S99","PubChem CID":"5564","DSSTox Substance ID":"DTXSID5032498","Molecular formula":"C12H7Cl3O2","Monoisotopic Mass [g\/mol]":"287.951163","Average Mass [g\/mol]":"289.54","[M+H]+":"288.958439","[M-H]-":"286.943886","Pred RTI Positive ESI":"827.25","Uncertainty RTI pos":"Covered by Model","Pred RTI Negative ESI":"744.35","Uncertainty RTI neg":"Covered by Model","Tetrahymena pyriformis toxicity":"5.02","IGC50 48hr [ug\/L]":"2781.60","Uncertainty Tetrahymena pyriformis toxicity":"outside of Chemical space","Daphnia toxicity":"5.77","LC50 48hr [ug\/L]":"488.28","Uncertainty Daphnia toxicity":"Covered by Model","Algae toxicity":"6.01","EC50 72hr [ug\/L]":"281.31","Uncertainty Algae toxicity":"Covered by Model","Pimephales promelas toxicity":"6.10","LC50 96hr [ug\/L]":"226.82","Uncertainty Pimephales promelas toxicity":"Covered by Model","logKow EPISuite":"4.66","Exp logKow EPISuite":"4.76","alogp ChemSpider":"5.53","xlogp ChemSpider":"5","Lowest P-PNEC (QSAR) [ug\/L]":"0.22682","Species":"Pimephales promelas","Uncertainty":"Covered by Model","ExposureScore Water KEMI":"0.65","HazScore EcoChronic KEMI":"0.29","ValidationLevel KEMI":"2","Prob RPLC":"1","Pred Chromatography":"RPLC","Prob ESI":"1","Pred Ionization source":"ESI","Prob both ESI mode":"0.005","Prob minusESI":"0.995","Pred ESI mode":"Negative ESI","Preferable Platform by decision Tree":"RPLC_-ESI"}