Mrv1572004191601122D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004141

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCl)OC(C)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
QCFYJCYNJLBDRT-UHFFFAOYSA-N

> <FORMULA>
C6H12Cl2O

> <MOLECULAR_WEIGHT>
171.06

> <EXACT_MASS>
170.0265204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.914982604355387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-2-[(1-chloropropan-2-yl)oxy]propane

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.2866791723333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.179033044723275

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
40.5367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-2-[(1-chloropropan-2-yl)oxy]propane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Bis(2-chloro-1-methylethyl)ether

> <CAS>
108-60-1

> <SYNONYMS>
bis(2-Chloro-1-methylethyl) ether; Dichlordiisopropylether; Dichloroisopropyl ether; Propane, 2,2'-oxybis[1-chloro-

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