57470130 1 2 3 4 5 6 7 8 9 10 11 12 26 8 8 8 6 6 1 1 1 1 1 1 1 2 2 3 3 5 5 5 6 6 4 5 11 6 12 6 7 8 9 10 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 1.336 0.5369 3.135 2.336 1.403 2.269 1.0044 1.8015 2.6675 1.8705 0 3.672 0 3.475 2.975 0 2.975 3.475 2.5 2.5 3.9499 3.9499 3.165 3.285 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180403000000000200000000000000000000000000000000000000000000000000000001A00000800000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethylene glycol;oxoiron IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;oxoiron IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;oxoiron IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;oxoiron IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;oxidanylideneiron IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ethylene glycol;ketoiron InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C2H6O2.Fe.O/c3-1-2-4;;/h3-4H,1-2H2;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SPXNTCHZBIKIMY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 133.966630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C2H6FeO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 133.91 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CO)O.O=[Fe] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CO)O.O=[Fe] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 133.966630 6 0 0 0 0 0 0 0 2 -1