Mrv0541 02241204372D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 Br  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
    2.0625    0.7145    0.0000 Br  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
    1.2375   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1804

> <DATABASE_NAME>
t3db

> <SMILES>
BrC(Br)C(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H

> <INCHI_KEY>
QXSZNDIIPUOQMB-UHFFFAOYSA-N

> <FORMULA>
C2H2Br4

> <MOLECULAR_WEIGHT>
345.653

> <EXACT_MASS>
341.689000652

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.803693314662983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2-tetrabromoethane

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
1.9969655139999998

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.030199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabromoethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1804

> <NAME>
1,1,2,2-Tetrabromoethane

> <CAS>
79-27-6

> <SYNONYMS>
1, 1,2,2-Tetrabromoethane; 1,1,2,2-Tetrabromaethan; 1,1,2,2-Tetrabromoetano; 1,1,2,2-Tetrabromoethane,coloured; 1,1,2,2-Tetrabromoethylene; 1,1,2,2-Tetrabroomethaan; Acetylene tetrabomide; Acetylene tetrabromide; Muthmann's liquid; Muthmanns liquid; S-tetrabromoethane; SYM-tetrabromoethane; TBE; Tetrabromoacetylene; Tetrabromoethane

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

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