Mrv0541 02241204222D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0344

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Hg]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
XEBWQGVWTUSTLN-UHFFFAOYSA-M

> <FORMULA>
C8H8HgO2

> <MOLECULAR_WEIGHT>
336.74

> <EXACT_MASS>
338.023055104

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.237212231675556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmercurio acetate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.8455000000000001

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.650237677577835

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.1904

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anticon

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0344

> <NAME>
Phenylmercuric acetate

> <CAS>
62-38-4

> <SYNONYMS>
(acetato)phenylmercury; (acetato-kappao)(phenyl)mercury; (acetato-o)phenylmercury; (aceto)phenylmercury; (acetoxymercuri)benzene; (acetoxymercurio)-benzene; Acetato(phenyl)mercury; Acetoxyphenylmercury; Advacide pma 18; Agrosan; Agrosan d; Agrosan gn 5; Algimycin; Algimycin 200; Anticon; Antimucin WBR; Antimucin WDR; Bufen; Bufen 30; C.I. Pigment Green 2; Cekusil; Celmer; Ceresan; Ceresan universal; Ceresol; Contra creme; Cosan pma; Dyanacide; Femma; FMA; Fungicide r; Fungitox; Fungitox or; Gallotox; Hexasan; Hexasan (fungicide); Hexasan, fungicide; Hong nien; Hostaquick; Hostaquik; Intercide 60; Intercide PMA 18; Kwiksan; Leytosan; Liquiphene; Lorophyn; Meracen; Mercron; Mercuriphenyl acetate; Mercuron; Mercury phenyl acetate; Mergal A25; Mersolite; Mersolite 8; Mersolite d; Metasol 30; Neantina; Nildew AC 30; Norforms; Nuodex PMA 18; Nylmerate; Pamisan; Panomatic; Parasan; Phenmad; Phenomercuric acetate; Phenyl mercuric acetate; Phenylmercuriacetate; Phenylmercuric acetate (NF); Phenylmercuric acetic acid; Phenylmercury acetate; Phenylmercury deriv; Phenylmercury(II) acetate; Phenylmercury(II)acetate; Phenylquecksilberacetate; PHIX; PMA; Pma (fungicide); PMAC; Pmacetate; PMAL; PMAS; Programin; Purasan-sc-10; Puraturf 10; Quicksan; Quicksan 20; Riogen; Ruberon; Samtol; Sanitized SPG; Sanitol; Sanmicron; Scutl; Seedtox; Setrete; Shimmer-ex; Shimmerex; Spor-kil; Spruce seal; TAG; Tag; Tag fungicide; Tag HL 331; Tag HL-331; Trigosan; Troysan 30; Troysan PMA 30; Unisan; Verdasan; Volpar; Zaprawa nasienna r; Ziarnik

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Pesticide; Organometallic; Pollutant; Synthetic Compound

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