Mrv1652305261923562D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  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
   -0.7145   -0.4125    0.0000 Br  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4804

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Br)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <INCHI_KEY>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <FORMULA>
C6H3Br3O

> <MOLECULAR_WEIGHT>
330.799

> <EXACT_MASS>
327.773402659

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
19.916751889581278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-tribromophenol

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.975938370333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.340603911216874

> <JCHEM_PKA_STRONGEST_BASIC>
-7.705769676711728

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.907300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-tribromophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4804

> <NAME>
2,4,6-Tribromophenol

> <CAS>
118-79-6

> <SYNONYMS>
2,4,6-Tribromo-3-methylphenol; 2,4,6-Tribromo-m-cresol; 2,4,6-Tribromo-Phenol; 2,4,6-Tribromophenol, bismuth (3+) salt; 5175-83-7 (Bismuth(3+) salt); Bismuth tribromophenate; Bromkal Pur 3; Bromol; C6H3Br3O; Flammex 3BP; Great lakes PH-73; Micatex; TBP; Tribromophenol; Xeroform

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

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