Mrv0541 02241205242D          

 10 10  0  0  0  0            999 V2000
    2.0572    1.7262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   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
    0.1842    1.8695    0.0000 Br  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 O   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 O   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
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1725

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C1(Br)COCOC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2

> <INCHI_KEY>
XVBRCOKDZVQYAY-UHFFFAOYSA-N

> <FORMULA>
C4H6BrNO4

> <MOLECULAR_WEIGHT>
211.999

> <EXACT_MASS>
210.948020332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.035824201659915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-5-nitro-1,3-dioxane

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.0206845

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.022425804054476

> <JCHEM_POLAR_SURFACE_AREA>
64.28

> <JCHEM_REFRACTIVITY>
35.0068

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-5-nitro-1,3-dioxane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1725

> <NAME>
Bronidox

> <CAS>
30007-47-7

> <SYNONYMS>
5-Brom-5-nitro-1,3-dioxan; 5-Bromo-5-nitro-1,3-dioxane; 5-Bromo-5-nitro-m-dioxane; Bronidox l

> <TYPES>
Inorganic Compound; Organic Compound; Pesticide; Organobromide; Bromide Compound; Lachrymator; Synthetic Compound

$$$$