Mrv0541 02241204162D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0088

> <DATABASE_NAME>
t3db

> <SMILES>
ClCCOCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

> <INCHI_KEY>
ZNSMNVMLTJELDZ-UHFFFAOYSA-N

> <FORMULA>
C4H8Cl2O

> <MOLECULAR_WEIGHT>
143.012

> <EXACT_MASS>
141.995220292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.653256175558809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2-(2-chloroethoxy)ethane

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.453529123

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1392444372325405

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
31.699099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BCEE

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0088

> <NAME>
Bis(2-chloroethyl) ether

> <CAS>
111-44-4

> <SYNONYMS>
1,1'-Oxybis(2-chloro)ethane; 1,1'-Oxybis(2-chloroethane); 1,5-Dichloro-3-oxapentane; 1-Chloro-2-(.beta.-chloroethoxy)ethane; 1-Chloro-2-(2-chloroethoxy)ethane; 1-Chloro-2-(b-chloroethoxy)ethane; 1-Chloro-2-(beta-chloroethoxy)ethane; 2, 2'-Dichlorodiethyl ether; 2,2'-Dichlorethyl ether; 2,2'-Dichlorodiethyl ether; 2,2'-Dichlorodiethyl oxide; 2,2'-dichlorodiethylether; 2,2'-Dichloroethyl ether; 2-Chloroethyl ether; b,b'-dichlorodiethyl ether; b,b'-dichloroethyl ether; b,b-dichlorodiethyl ether; Beta ,beta'-dichlorodiethyl ether; Beta,beta'-dichlorodiethyl ether; Beta,beta-dichlorodiethyl ether; Beta,beta-dichloroethyl ether; Beta-chloroethyl ether; Bis(.beta.-chloroethyl) ether; Bis(2-chloroethyl)ether; Bis(b-chloroethyl) ether; Bis(beta-chloroethyl) ether; Bis(chloro-2-ethyl) oxide; Bis(chloroethyl) ether; Bis(chloroethyl)ether; Bis(chloroethyl)ether (bcee); Bis-2-chloroethylether; Chlorex; Chloroethyl ether; Clorex; Di(.beta.-chloroethyl) ether; Di(2-chloroethyl) ether; Di(b-chloroethyl) ether; Di(beta-chloroethyl)ether; Di(chloroethyl) oxide; Dichlorodiethyl ether; Dichloroether; Dichloroethyl ether; Dichloroethyl oxide; Dicholoroethyl ether; Diethylene glycol dichloride; Oxybis(2-chloroethane); S-dichloroethyl ether; SYM-dichloroethyl ether

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Pesticide; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$