5561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 8 9 10 5 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7.1962 2 3.732 4.5981 5.4641 3.732 4.5981 6.3301 2.866 3.732 5.8626 5.0656 4.1306 3.3335 4.8101 5.2087 5.9316 6.7287 2.4675 3.2646 3.52 3.1215 1.5 1.5 -1.5 1 1.5 1.5 0 1 1 -0.5 1.975 1.975 1.975 1.975 -0.5826 0.1077 0.5251 0.5251 0.5251 0.5251 0.0826 -0.6077 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0620000060000000000000000000000000000000000000000000000000000000000001C02000000000003C100440000030000000000000000000000000000000000000800000000000000004000000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N,N-bis(2-chloroethyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N,N-bis(2-chloroethyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-<I>N</I>,<I>N</I>-bis(2-chloroethyl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N,N-bis(2-chloroethyl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-N,N-bis(2-chloroethyl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris(2-chloroethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FDAYLTPAFBGXAB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.003532 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12Cl3N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCl)N(CCCl)CCCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCl)N(CCCl)CCCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 203.003532 10 0 0 0 0 0 0 0 1 -1