235502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 8 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 4 5 5 6 6 8 9 9 10 7 8 5 13 6 14 7 8 7 9 10 10 11 12 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2 5.4641 3.732 2 3.732 2.866 2.866 4.5981 3.732 4.5981 3.732 5.135 4.269 2 0.655 0.655 1.655 -1.345 0.655 -0.845 0.155 0.155 -1.345 -0.845 -1.965 -1.155 1.965 -1.965 8 8 8 8 8 8 5 5 6 6 8 9 7 8 7 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180603000001800000000000000000000000000000000300000000000000000010000001A0040080001A8048090003006800002008000204200000200002020040888000608A808272282101280700025C015089A178060040000100008002004000020001000400800000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2,4-dibromobenzene-1,3-diol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2,4-dibromobenzene-1,3-diol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2,4-dibromobenzene-1,3-diol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2,4-bis(bromanyl)benzene-1,3-diol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2,4-dibromoresorcinol InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C6H4Br2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 NOBVPWXWXQOUSS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 267.855757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C6H4Br2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 267.90276 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC(=C(C(=C1O)Br)O)Br SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC(=C(C(=C1O)Br)O)Br Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 265.857804 10 0 0 0 0 0 0 0 1 9