Mrv0541 02241204372D          

 21 22  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1803

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

> <INCHI_KEY>
VEORPZCZECFIRK-UHFFFAOYSA-N

> <FORMULA>
C15H12Br4O2

> <MOLECULAR_WEIGHT>
543.871

> <EXACT_MASS>
539.757080216

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.924285595498276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
7.119985917333333

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.181778900732154

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574307492214067

> <JCHEM_PKA_STRONGEST_BASIC>
-7.379814332921378

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
109.7663

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabromobisphenol A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1803

> <NAME>
Tetrabromobisphenol A

> <CAS>
79-94-7

> <SYNONYMS>
2, 2-Bis(3,5-dibromo-4-hydroxyphenyl)propane; 2,2',6,6'-Tetrabromo-4,4'-isopropylidene phenol; 2,2',6,6'-Tetrabromo-4,4'-isopropylidenediphenol; 2,2',6,6'-Tetrabromobisphenol A; 2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane; 2,2-Bis(4-hydroxy-3, 5-dibromophenyl)propane; 2,2-Bis(4-hydroxy-3,5-dibromophenyl)propane; 3,3',5,5'-Tetrabromo bisphenol A; 3,3',5,5'-TETRABROMO-4,4-DIHYDROXY-2,-2-DIPHENYLPROPANE; 3,3',5,5'-Tetrabromo-4,4-dihydroxy-2,2-diphenylpropane; 3,3',5,5'-Tetrabromobisphenol A; 3,5,3', 5'-Tetrabromobisphenol A; 3,5,3',5'-Tetrabromobisphenol A; 4,4'-(1-Methylethylidene)bis(2,6-dibromophenol); 4,4'-(1-Methylethylidene)bisphenol tetrabromo deriv.; 4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol; 4,4'-(propane-2,2-diyl)bis(2,6-dibromophenol); 4,4'-isopropylidene-bis(2,6-dibromophenol); 4,4'-Isopropylidenebis(2, 6-dibromophenol); 4,4'-Isopropylidenebis(2,6-dibromophenol); 4,4'-Isopropylylidenebis(2,6-dibromophenol); 4,4'-Osopropylidenebis (2,6-dibromophenol); 4,4'-propane-2,2-diylbis(2,6-dibromophenol); Bromdian; Fire Guard 2000; Firemaster BP 4A; Firemaster BP4A; Great lakes BA-59P; Phenol, 4, {4'-(1-methylethylidene)bis[2,6-dibromo-}; Phenol, 4, {4'-isopropylidenebis[2,6-dibromo-}; Phenol, 4,4'-(1-methylethylidene)bis-, tetrabromo deriv.; phenol, 4,4'-isopropylidenebis (dibromo-); Phenol, 4,4'-isopropylidenebis(2,6-dibromo- (8CI); Saytex RB 100PC; Saytex RB-100; Saytex RB-100 ABS; Tbbpa CPD; Tetrabromobisphenol a; Tetrabromodian; Tetrabromodiphenylopropane

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$