70634286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 11 8 6 6 6 6 6 6 1 1 1 1 4 1 15 -1 1 2 3 4 5 5 6 6 7 8 9 9 10 11 7 8 10 15 6 14 7 9 8 10 11 12 11 13 1 1 1 7 1 1 2 1 1 2 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.732 0 0 1.5005 3.4641 2.5981 1.732 0.866 2.5981 0.866 1.732 3.135 1.732 4.001 2.5005 3.62 2.62 0.62 5.62 2.62 2.12 2.62 2.12 1.12 1.12 0.62 0.81 0 2.31 5.62 8 8 8 8 8 8 6 6 7 8 9 10 7 9 8 10 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180602020060000000000000000000000000000000000300000000000000000010000001A02000800000806809020300680000200800020420000020000202540088A40060B8808262283121280700024C0110898078040000000200001008008040040000201001008000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;hydride;2,3,4-trichlorophenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;hydride;2,3,4-trichlorophenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;hydride;2,3,4-trichlorophenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;hydride;2,3,4-trichlorophenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;hydride;2,3,4-tris(chloranyl)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;hydride;2,3,4-trichlorophenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H3Cl3O.Na.H/c7-3-1-2-4(10)6(9)5(3)8;;/h1-2,10H;;/q;+1;-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MVAUWNPGTIJZHY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.922542 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H4Cl3NaO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [H-].C1=CC(=C(C(=C1O)Cl)Cl)Cl.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [H-].C1=CC(=C(C(=C1O)Cl)Cl)Cl.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.922542 11 0 0 0 0 0 0 0 3 -1