70185976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 5 6 9 34 19 35 19 7 8 9 20 21 10 22 11 23 24 25 12 26 12 27 28 14 15 19 16 29 17 30 18 31 18 32 33 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6.2089 7.9409 2.269 0.5369 6.2089 7.0749 7.0749 5.3429 7.0749 7.0749 5.3429 6.2089 1.403 0.5369 2.269 0.5369 2.269 1.403 1.403 7.287 7.6855 7.6118 4.8059 6.8629 6.4643 7.6118 4.8059 6.2089 0 2.8059 0 2.8059 1.403 7.9409 2.269 3.62 5.62 4.87 4.87 2.62 4.12 2.12 2.12 5.12 1.12 1.12 0.62 3.37 2.87 2.87 1.87 1.87 1.37 4.37 3.5374 4.2277 2.43 2.43 5.7026 5.0123 0.81 0.81 0 3.18 3.18 1.56 1.56 0.75 6.24 5.49 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 10 11 13 13 14 15 16 17 7 8 10 11 12 12 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802300E80000600880220D208000208002420000888010608C80D363284351A827920A4C0110BB98788C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-phenoxyethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-phenoxyethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-phenoxyethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-phenoxyethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-phenoxyethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-phenoxyethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H10O2.C7H6O2/c9-6-7-10-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h1-5,9H,6-7H2;1-5H,(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTYFICIXJXEWKH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)OCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)OCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.10485899 19 0 0 0 0 0 0 0 2 -1