Mrv1572004191602212D          

  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 Br  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>
CHEM008392

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2

> <INCHI_KEY>
QEJPOEGPNIVDMK-UHFFFAOYSA-N

> <FORMULA>
C5H9Br3O

> <MOLECULAR_WEIGHT>
324.838

> <EXACT_MASS>
321.820354

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
20.127395914015985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-2,2-bis(bromomethyl)propan-1-ol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.8816748433333332

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.029936786850744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785705649431484

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.8312

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-2,2-bis(bromomethyl)propan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tribromoneopentyl alcohol

> <CAS>
1522-92-5

> <SYNONYMS>
1-Propanol, 2,2-dimethyl-, tribromo deriv.; 2,2,2-Tris(bromomethyl)ethanol; 3-Bromo-2,2-bis(bromomethyl)propanol

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