Mrv1533007151515372D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011835

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(CO)(CBr)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

> <INCHI_KEY>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

> <FORMULA>
C5H10Br2O2

> <MOLECULAR_WEIGHT>
261.941

> <EXACT_MASS>
259.904756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.95323109179639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(bromomethyl)propane-1,3-diol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3415877246666665

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.381339884577827

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.685575703497925

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8046586671865823

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
43.7967

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-bis(bromomethyl)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Propanediol, 2,2-Bis(Brme)-

> <CAS>
3296-90-0

> <SYNONYMS>
2,2-Bis(bromomethyl)-1,3-propanediol; 2,2-bis(bromomethyl)propane-1,3-diol; 2,2-Bis(bromomethyl)propane-1,3-diol; beta-Fructofuranosidase

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