Mrv1572004191601122D          

  8  7  0  0  0  0            999 V2000
    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 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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004152

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCl)=C(\[H])CCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+

> <INCHI_KEY>
FQDIANVAWVHZIR-OWOJBTEDSA-N

> <FORMULA>
C4H6Cl2

> <MOLECULAR_WEIGHT>
124.99

> <EXACT_MASS>
123.9846556

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.733534238963426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1,4-dichlorobut-2-ene

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.0277203046666665

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.9742

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dichloro-2-butene(trans)

> <JCHEM_VEBER_RULE>
1

> <NAME>
trans-1,4-Dichloro-2-butene

> <CAS>
110-57-6

> <SYNONYMS>
(2E)-1,4-Dichlorobut-2-ene; 1,4-Dichloro-2-butene; 2-Butene, 1,4-dichloro-; 2-Butene, 1,4-dichloro-, (2Z)-; <i>trans</i>-1,4-Dichlorobutene; trans-1,4-Dichlorobutene

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