Mrv1652305271900052D          

  4  3  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4685

> <DATABASE_NAME>
t3db

> <SMILES>
COCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3

> <INCHI_KEY>
XJUZRXYOEPSWMB-UHFFFAOYSA-N

> <FORMULA>
C2H5ClO

> <MOLECULAR_WEIGHT>
80.514

> <EXACT_MASS>
80.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.404739181110758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(methoxy)methane

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.7383063956666667

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206815076988055

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
17.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloromethyl methyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4685

> <NAME>
Chloromethyl methyl ether

> <CAS>
107-30-2

> <SYNONYMS>
alpha,alpha-Dichlorodimethyl ether; CH3OCH2Cl; Chlordimethylether; Chlormethyl methyl ether; Chloro(methoxy)methane; Chloro-methoxymethane; Chlorodimethyl ether; Chloromethoxy-Methane; Chloromethyl methyl ether (cmme); Chloromethyl methyl ether (technical grade); CMME; Dimethylchloroether; Ether methylique monochlore; Ether, chloromethyl methyl; Ether, dimethyl chloro; Methoxychloromethane; Methoxymethyl chloride; Methyl chloromethyl ether; Methyl chloromethyl ether, anhydrous; Methyl chloromethyl ether, anhydrous(dot); Methylchloromethyl ether; Mom chloride; Monochlorodimethyl ether; Monochloromethyl methyl ether

> <TYPES>
Organic Compound; Organochloride; Ether; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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