15907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 4 5 6 20 6 12 13 7 8 14 15 9 16 10 17 11 18 11 19 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.866 2.866 4.5981 3.732 2.866 3.732 3.732 2 3.732 2 2.866 3.9441 4.3426 3.52 3.1215 4.269 1.4631 4.269 1.4631 4.5981 -3.31 0.69 2.69 1.19 -0.31 2.19 -0.81 -0.81 -1.81 -1.81 -2.31 0.6074 1.2977 2.7726 2.0823 -0.5 -0.5 -2.12 -2.12 3.31 8 8 8 8 8 8 5 5 7 8 9 10 7 8 9 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000800000806A09022300680000600800020420000020800202500088800060A880D362285331A823820A4C0110BA8078040000000200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenoxy)ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenoxy)ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenoxy)ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenoxy)ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chloranylphenoxy)ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenoxy)ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEGSSUSEWOHAFE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.0291072 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H9ClO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.61 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1OCCO)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1OCCO)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.0291072 11 0 0 0 0 0 0 0 1 -1