Mrv0541 02241205362D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   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
    0.7145   -0.4125    0.0000 N   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 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 N   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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003497

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(O)=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

> <INCHI_KEY>
ZFSLODLOARCGLH-UHFFFAOYSA-N

> <FORMULA>
C3H3N3O3

> <MOLECULAR_WEIGHT>
129.0742

> <EXACT_MASS>
129.017440977

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.944944845518409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-triazine-2,4,6-triol

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.9813941179999996

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.5770742746932

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.585399857599562

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7919133538166285

> <JCHEM_POLAR_SURFACE_AREA>
99.36000000000001

> <JCHEM_REFRACTIVITY>
28.3023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanuric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4537

> <NAME>
Cyanuric acid

> <CAS>
108-80-5

> <SYNONYMS>
1,3,5-Triazin-2,4,6-triol; 1,3,5-triazinane-2,4,6-trione; 1,3,5-Triazine-2,4, 6(1H,3H,5H)-trione; 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione; 1,3,5-Triazine-2,4,6-triol; 1,3,5-triazine-2,4,6-triol; 2,4,6-Triazinetrione; 2,4,6-Trihydroxy-1,3,5-triazine; 2,4,6-Trihydroxy-S-triazine; 2,4,6-Trihydroxytriazine; 2,4,6-Trioxohexahydro-1,3,5-triazine; 5-Azabarbituric acid; Cyanurate; Cyanursaure; Isocyanurate acid; Isocyanuric acid; Kyselina kyanurova; Nickel, 5,5'-azobis-2,4,6(1H,3H,5H)-pyrimidinetrione complexes; Pseudocyanuric acid; S-2,4,6-Triazinetriol; S-Triazine-2,4,6(1H,3H,5H)-trione; S-Triazine-2,4,6-triol; S-Triazine-2,4,6-trione; S-Triazinetriol; S-Triazinetrione; Sym-triazine-2,4,6-triol; Sym-Triazinetriol; Symclosene; Triazine-2,4,6-triol; Tricarbimide; Trichloroisocyanuric acid; Tricyanic acid; Trihydroxycyanidine; Zyanursaure

> <TYPES>
Organic Compound; Pesticide; Disinfectant; Metabolite; Herbicide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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