83611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 3 6 10 23 5 7 5 8 11 12 10 13 14 9 15 9 16 17 18 19 20 21 22 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 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 3.732 5.4641 3.732 2.866 2.866 4.5981 4.5981 3.732 4.5981 4.5981 2 2.3291 4.8101 5.2087 5.135 3.732 5.135 4.386 3.9875 1.69 1.4631 2.31 5.4641 0.19 2.19 -0.81 -2.31 -1.31 0.69 -1.31 -2.81 -2.31 1.69 -2.81 -1 0.1074 0.7977 -1 -3.43 -2.62 2.2726 1.5823 -2.2731 -3.12 -3.3469 2.81 8 8 8 8 8 8 3 3 4 4 7 8 5 7 5 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 104 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008002204200000208002020000888000608880D362284311A823820A4C0110BA80780C0100E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3-methylphenoxy)ethanol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3-methylphenoxy)ethanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3-methylphenoxy)ethanol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3-methylphenoxy)ethanol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(3-methylphenoxy)ethanol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H12O2/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FDBXUXVQIOQYIX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.08373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H12O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.19038 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=CC=C1)OCCO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=CC=C1)OCCO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 152.08373 11 0 0 0 0 0 0 0 1 1