6585 1 2 3 4 5 6 7 8 9 8 8 8 6 6 1 1 1 1 1 1 2 3 4 4 4 4 3 5 5 9 5 6 7 8 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 3.732 2.866 4.5981 2 2.866 2.31 1.4631 1.69 5.135 0.75 -0.75 0.25 0.75 0.25 1.2869 1.06 0.2131 0.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180403000000000000000000000000000000000000000000000000000000000000000001A00000C000000008080000208000000000800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 peroxyacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethaneperoxoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethaneperoxoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethaneperoxoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethaneperoxoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 peracetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KFSLWBXXFJQRDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.016043985 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.05 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 76.016043985 5 0 0 0 0 0 0 0 1 -1