Mrv0541 02241204362D          

  9  8  0  0  0  0            999 V2000
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  5  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
T3D1724

> <DATABASE_NAME>
t3db

> <SMILES>
OCC(Br)(CO)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

> <INCHI_KEY>
LVDKZNITIUWNER-UHFFFAOYSA-N

> <FORMULA>
C3H6BrNO4

> <MOLECULAR_WEIGHT>
199.988

> <EXACT_MASS>
198.948020332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.135992034384063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-nitropropane-1,3-diol

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.2043407640000001

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.647447132899082

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.935587043626747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.570103707014235

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
32.6639

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bronopol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1724

> <NAME>
Bronopol

> <CAS>
52-51-7

> <SYNONYMS>
2-Bromo-1-nitro-1,3-propanediol; 2-Bromo-2-nitro-1, 3-propanediol; 2-Bromo-2-nitro-1,3-propanediol; 2-Bromo-2-nitropropan-1,3-diol; 2-Bromo-2-nitropropane-1,3-diol; 2-Nitro-2-bromo-1, 3-propanediol; 2-Nitro-2-bromo-1,3-propanediol; b-bromo-b-nitrotrimethyleneglycol; Beta-bromo-beta-nitrotrimethyleneglycol; Bioban BNPD-40; Bronidiol; Bronocot; Bronopol-boots; Bronopolu; Bronosol; Bronotak; Broponol; C3H6BrNO4; Canguard 409; Epon(r) substitute embedding medium kit; Epoxy embedding medium kit; Lexgard bronopol; Myacide as plus; Myacide S-1, S-2; Onyxide 500

> <TYPES>
Inorganic Compound; Organic Compound; Organobromide; Bromide Compound; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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