1486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 11 7 12 6 11 13 19 13 7 8 9 10 14 12 17 12 18 13 15 16 1 1 1 1 1 1 2 2 1 1 2 1 2 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 2 3.732 3.732 5.4641 3.732 3.732 2.866 4.5981 2.866 4.5981 4.5981 3.732 4.5981 5.135 4.8101 5.2087 2.3291 5.135 5.4641 -0.31 -3.31 0.69 2.69 2.69 -0.31 -0.81 -0.81 -1.81 -1.81 1.19 -2.31 2.19 -0.5 0.6074 1.2977 -2.12 -2.12 3.31 8 8 8 8 8 8 6 6 7 8 9 10 7 8 9 10 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 186 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 0000037180703000060000000000000000000000000000000000300000000000000000010000001A02000800000806A09022300E80000600880020D20802020800202540088800460B880D262385331E823820A4C0110BA8078040000000200000008008000040000001001000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,4-dichlorophenoxy)acetic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,4-dichlorophenoxy)acetic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,4-dichlorophenoxy)acetic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[2,4-bis(chloranyl)phenoxy]ethanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,4-dichlorophenoxy)acetic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OVSKIKFHRZPJSS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 219.969399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H6Cl2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 221.03744 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 219.969399 13 0 0 0 0 0 0 0 1 1