Mrv1572004221603502D          

 14 11  0  0  0  0            999 V2000
    0.6549   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.4781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.9969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.6531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.0656    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.4410    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
M  CHG  2   9  -1  12   1
M  END
> <DATABASE_ID>
CHEM012571

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.[Na+].[O-]C1=NC(=O)N(Cl)C(=O)N1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3HCl2N3O3.Na.2H2O/c4-7-1(9)6-2(10)8(5)3(7)11;;;/h(H,6,9,10);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
PYILKOIEIHHYGD-UHFFFAOYSA-M

> <FORMULA>
C3H4Cl2N3NaO5

> <MOLECULAR_WEIGHT>
255.97

> <EXACT_MASS>
254.9425699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.687630072264188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 1,5-dichloro-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olate dihydrate

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
0.8571182889999999

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.736871361166374

> <JCHEM_POLAR_SURFACE_AREA>
76.03999999999999

> <JCHEM_REFRACTIVITY>
46.2724

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 1,5-dichloro-4,6-dioxo-1,3,5-triazin-2-olate dihydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
sodium dichloroisocyanurate dihydrate

> <CAS>
51580-86-0

> <SYNONYMS>
sodium 1,5-dichloro-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olate dihydrate; Sodium dichloro-s-triazinetrione dihydrate

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