Mrv0541 02241205252D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  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
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1797

> <DATABASE_NAME>
t3db

> <SMILES>
BrCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2

> <INCHI_KEY>
VEFLKXRACNJHOV-UHFFFAOYSA-N

> <FORMULA>
C3H6Br2

> <MOLECULAR_WEIGHT>
201.888

> <EXACT_MASS>
199.883625486

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.755506601542578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromopropane

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
1.9314548956666666

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.488

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromopropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1797

> <NAME>
1,3-Dibromopropane

> <CAS>
109-64-8

> <SYNONYMS>
.alpha.,.gamma.-dibromopropane; .omega.,.omega.'-dibromopropane; a,«gamma»-dibromopropane; Alpha,gamma-dibromopropane; «omega»,«omega»'-dibromopropane; CH2BrCH2CH2Br; Dibromo-1,3 propane; Trimethylene bromide; Trimethylene dibromide

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

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