Mrv0541 02241205142D          

 12 12  0  0  0  0            999 V2000
    2.8988    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3521

> <DATABASE_NAME>
t3db

> <SMILES>
CC1OC(C)OC(C)OC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3

> <INCHI_KEY>
GKKDCARASOJPNG-UHFFFAOYSA-N

> <FORMULA>
C8H16O4

> <MOLECULAR_WEIGHT>
176.2102

> <EXACT_MASS>
176.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.763440260650203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6,8-tetramethyl-1,3,5,7-tetraoxocane

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.1706332706666662

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.906705083357265

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
42.781200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3521

> <NAME>
Metaldehyde

> <CAS>
108-62-3

> <SYNONYMS>
2,4,6,8-Tetramethyl-1,3,5,7-tetraoxacyclooctane; 2,4,6,8-Tetramethyl-1,3,5,7-tetroxocane; Acetaldehyde tetramer; Agrimort; Ariotox; Cekumeta; Corry's slug death; Halizan; Helarion; Lumacrusk5; Metacetaldehyde; Metaldehyd; Metaldeide; Puzomor; r-2,c-4,c-6,c-8-Tetramethyl-1,3,5,7-tetroxocane; Slug-tox; Snail-kil; Suprasnail

> <TYPES>
Organic Compound; Pesticide; Lachrymator; Household Toxin; Synthetic Compound

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