Mrv0541 02241205262D          

 12 12  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1805

> <DATABASE_NAME>
t3db

> <SMILES>
BrN1C(=O)N(Br)C(=O)N(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C3Br3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11

> <INCHI_KEY>
ZKWDCFPLNQTHSH-UHFFFAOYSA-N

> <FORMULA>
C3Br3N3O3

> <MOLECULAR_WEIGHT>
365.762

> <EXACT_MASS>
362.748978822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.91406847509375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tribromo-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
1.7019904279999998

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
60.93000000000001

> <JCHEM_REFRACTIVITY>
48.5334

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribromoisocyanuric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1805

> <NAME>
Tribromoisocyanuric acid

> <CAS>
17497-85-7

> <SYNONYMS>
1,3,5-Tribromo-1,3,5-triazinane-2,4,6-trione; 1,3,5-Tribromo-1,3,5-triazine

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

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