6597 1 2 3 4 5 6 7 8 17 17 8 8 6 6 1 1 1 2 3 3 4 5 5 5 5 6 8 6 6 7 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 5.135 4.269 2.5369 3.403 4.269 3.403 4.269 2 -0.25 1.25 0.25 -1.25 0.25 -0.25 -0.37 -0.06 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 60.6 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037100403000060000000000000000000000000000000000000000000000000000000000001A020008000000038080C00008000002000800009008000000000000000000000001004000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dichloroacetic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dichloroacetic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dichloroacetic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-bis(chloranyl)ethanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,2-dichloroacetic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JXTHNDFMNIQAHM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 127.943185 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C2H2Cl2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 128.94208 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)(Cl)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)(Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 127.943185 6 0 0 0 0 0 0 0 1 1