Mrv0541 02241205422D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.7146    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    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
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1351

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Hg]OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5.Hg.H3O4P/c1-2;;1-5(2,3)4/h1H2,2H3;;(H3,1,2,3,4)/q;+1;/p-1

> <INCHI_KEY>
ZHCJUZJGMJDUKJ-UHFFFAOYSA-M

> <FORMULA>
C2H7HgO4P

> <MOLECULAR_WEIGHT>
326.64

> <EXACT_MASS>
327.978820828

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.863586099981926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(ethylmercurio)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.44320000000000015

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.322678528546799

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.38815722617246

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
23.938399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(ethylmercurio)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1351

> <NAME>
Ethylmercuric phosphate

> <CAS>
2235-25-8

> <SYNONYMS>
Ethyl mercuric phosphate; Ethyl mercury phosphate; Ethylmercuric phosphic acid; Ethylmercury phosphate; Fusariol universal; Lignasan; Mercurate(2-), ethyl(phosphato(3-)-O)-, dihydrogen; New improved ceresan; New improved granosan; Ruberon granule; Soilsin; Tris(ethylmercury) phosphate

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

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