Mrv0541 02241205422D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   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 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
M  END
> <DATABASE_ID>
T3D1353

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCC[Hg]O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O.Hg.H2O/c1-3-5-4-2;;/h1,3-4H2,2H3;;1H2/q;+1;/p-1

> <INCHI_KEY>
GCYQELCVAZBOPH-UHFFFAOYSA-M

> <FORMULA>
C4H10HgO2

> <MOLECULAR_WEIGHT>
290.71

> <EXACT_MASS>
292.038705168

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.192506078170178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-ethoxyethyl)mercurol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.5220000000000001

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.408241914134816

> <JCHEM_PKA_STRONGEST_BASIC>
-2.182834986757431

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
24.219399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyethyl hydroxy mercury

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1353

> <NAME>
Ethoxyethyl hydroxy mercury

> <CAS>
26983-51-7

> <SYNONYMS>
(2-Ethoxyethyl)hydroxymercury

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

$$$$