Mrv1572004191601152D          

  5  4  0  0  0  0            999 V2000
   -0.4125   -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
   -1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004260

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCOCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2

> <INCHI_KEY>
HRQGCQVOJVTVLU-UHFFFAOYSA-N

> <FORMULA>
C2H4Cl2O

> <MOLECULAR_WEIGHT>
114.95

> <EXACT_MASS>
113.9639201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.531169600920395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(chloromethoxy)methane

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.3520633563333333

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.334656269467704

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
22.2913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(chloromethyl) ether

> <JCHEM_VEBER_RULE>
1

> <NAME>
Bis(chloromethyl) ether

> <CAS>
542-88-1

> <SYNONYMS>
Chloromethyl ether; Dichloromethyl ether; Methane, 1,1'-oxybis[1-chloro-; Methane, oxybis[chloro-

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