Mrv0541 02241205252D          

 11 11  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1775

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)N(Br)C(=O)N(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3

> <INCHI_KEY>
PIEXCQIOSMOEOU-UHFFFAOYSA-N

> <FORMULA>
C5H6BrClN2O2

> <MOLECULAR_WEIGHT>
241.47

> <EXACT_MASS>
239.9301178

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.482916168342456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
1.2257916156666666

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
43.524800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bcdmh

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1775

> <NAME>
1-Bromo-3-chloro-5,5-dimethylhydantoin

> <CAS>
16079-88-2

> <SYNONYMS>
1-Bromo-3-chloro-5,5-dimethyl-2,4-imidazolidinedione; 1-BROMO-3-CHLORO-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE; Agribrom; Di-halo; Halogene T 30; N-Bromo-N'-chloro-5,5-dimethylhydantoin; Slimicide 78P; Slimicide C 77P

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

$$$$