Mrv1718001171812122D          

  9  8  0  0  0  0            999 V2000
   -1.4279   -0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.4113    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4279    0.0020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7180   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.4155    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
DB13960

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.172889510746417

> <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>
-0.18574076399999992

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.265651402507846

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.552130642868114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.737827536706061

> <JCHEM_POLAR_SURFACE_AREA>
83.6

> <JCHEM_REFRACTIVITY>
31.6597

> <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

> <DRUGBANK_ID>
DB13960

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bronopol

> <SYNONYMS>
2-Bromo-2-nitropropane-1,3-diol; 2-Nitro-2-bromo-1,3-propanediol; beta-Bromo-beta-nitrotrimethyleneglycol; Bronopol; Bronopolu; Bronopolum

> <PRODUCTS>
75% Alcohol Wipes; Aiweier Alcohol Wipes; Aiweier Disinfecttant Wipes; Alcohol wipes; Anti-Bacterial Multi-Purpose Cleaning Wipes; Antibacterial Wet Wipes; Antiseptic Hand Soap; Disinfectant Wet Wipes; Edens Hand Sanitizing Wipes; Hand Sanitizing Wipes; Michaels Antiseptic Hand Soap; Purgerm 75% alcohol wipes; T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$