Mrv1652305261923522D          

  4  3  0  0  0  0            999 V2000
    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
    2.0625   -0.7145    0.0000 Br  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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0035

> <DATABASE_NAME>
t3db

> <SMILES>
BrCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
PAAZPARNPHGIKF-UHFFFAOYSA-N

> <FORMULA>
C2H4Br2

> <MOLECULAR_WEIGHT>
187.861

> <EXACT_MASS>
185.867975422

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.74054800275168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromoethane

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.8714951566666664

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.6226

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromoethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0035

> <NAME>
1,2-Dibromoethane

> <CAS>
106-93-4

> <SYNONYMS>
1,2,Dibromoethane; 1,2-Dibromoethane(Ethylene bromide); 1,2-Dibromomethane; 1,2-Ethylene dibromide; Alpha,beta-dibromoethane; Alpha,omega-dibromoethane; Bromofume; Celmide; DBE; Dibromoethane; Dibromoethylene; Dowfume; Edabrom; EDB; Ethylene Bromide; Ethylene Dibromide; Garden dowfume; Glycol bromide; Glycol dibromide; Iscobrome D; Kopfume; Nefis; Nephis; Sanhyuum; Soilbrom; Soilfume; SYM dibromoethane; SYM-dibromoethane; Unifume

> <TYPES>
Organic Compound; Organochloride; Gasoline Additive/Component; Pesticide; Organobromide; Bromide Compound; Pollutant; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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