Mrv0541 02241205182D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   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 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1352

> <DATABASE_NAME>
t3db

> <SMILES>
COCC[Hg]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O.C2H4O2.Hg/c1-3-4-2;1-2(3)4;/h1,3H2,2H3;1H3,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
AGJBKFAPBKOEGA-UHFFFAOYSA-M

> <FORMULA>
C5H10HgO3

> <MOLECULAR_WEIGHT>
318.72

> <EXACT_MASS>
320.03361979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.152340156261673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-methoxyethyl)mercurio acetate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.385

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094827775088735

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
28.622300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methoxyethyl)mercurio acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1352

> <NAME>
Methoxyethelmercuric acetate

> <CAS>
151-38-2

> <SYNONYMS>
(2-Methoxyethyl)mercuric acetate; (2-Methoxyethyl)mercury acetate; (Acetato-O)(2-methoxyethyl)mercury; 2-Methoxyethylmercury acetate; Acetato(2-methoxyethyl)mercury; Methoxyethelmercuric acetic acid; Methoxyethyl mercuric acetate; Methoxyethylmercuric acetate; Methoxyethylmercury acetate

> <TYPES>
Mercury Compound; Organic Compound; Ether; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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