24998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 8 8 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 8 8 8 5 6 5 7 7 6 9 10 11 8 12 13 14 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 3 6 9 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3.732 2 4.5981 5.4641 3.732 2.866 5.4641 6.3301 3.732 3.2646 2.4675 6.6401 6.8671 6.0201 -0.75 0.25 0.75 -0.75 0.25 0.75 0.25 0.75 0.87 1.225 1.225 0.2131 1.06 1.2869 3 5 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.1 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 0 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 0000037180603000060000000000000000000000000000000000000000000000000000000000001A02000000000003A080420208000004000800009008000000000000000000400001000000000000000200000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dichloroethyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 1,2-dichloroethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dichloroethyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dichloroethyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-bis(chloranyl)ethyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 1,2-dichloroethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6Cl2O2/c1-3(7)8-4(6)2-5/h4H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRNBACUXNLBSDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.9744848 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6Cl2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 156.99 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC(CCl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC(CCl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 155.9744848 8 1 0 1 0 0 0 0 1 -1