54557080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 6 7 9 9 9 10 10 11 11 12 13 13 14 14 15 15 17 12 16 17 5 6 7 8 11 24 25 10 12 13 11 17 18 19 14 15 20 16 21 16 22 23 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 10 9 11 17 3 23 3 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 24 25 2 3.732 2.866 5.4641 4.5981 6.3301 4.9641 5.9641 3.732 3.732 4.5981 2.866 4.5981 2.866 4.5981 3.732 2.866 4.8101 5.2087 5.135 2.3291 5.135 2.3291 6.3301 4.3441 -0.56 -3.56 1.94 2.44 1.94 2.94 3.306 1.574 -0.56 0.44 0.94 -1.06 -1.06 -2.06 -2.06 -2.56 0.94 0.3574 1.0477 -0.75 -2.37 -2.37 0.63 3.56 3.306 8 8 1 8 8 8 8 9 9 10 12 13 14 15 12 13 17 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703802060000000000000000000000000000000000300000000000000000010000001A02000820000C03A0986230008000011080422042008002000020050008880000028808242281131080200024C00108880780C0A00E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-chloro-2-(2,4-dichlorophenyl)allyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-chloro-2-(2,4-dichlorophenyl)prop-2-enyl] dihydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-chloro-2-(2,4-dichlorophenyl)prop-2-enyl] dihydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-chloro-2-(2,4-dichlorophenyl)prop-2-enyl] dihydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-chloranyl-2-(2,4-dichlorophenyl)prop-2-enyl] dihydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-chloro-2-(2,4-dichlorophenyl)allyl] dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H8Cl3O4P/c10-4-6(5-16-17(13,14)15)8-2-1-7(11)3-9(8)12/h1-4H,5H2,(H2,13,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZNXWBMGTZYUTTP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.922579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H8Cl3O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=CCl)COP(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=CCl)COP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.922579 17 0 0 0 1 0 1 0 1 -1