Mrv0541 02241205192D          

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.4083   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  3   1   2   2  -1  10  -1
M  END
> <DATABASE_ID>
T3D1466

> <DATABASE_NAME>
t3db

> <SMILES>
[Zn++].[S-]C(=S)NCCNC([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2

> <INCHI_KEY>
AMHNZOICSMBGDH-UHFFFAOYSA-L

> <FORMULA>
C4H6N2S4Zn

> <MOLECULAR_WEIGHT>
275.773

> <EXACT_MASS>
273.87052754

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.947378966555814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.9688125666666665

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3376019688627485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7354489553978434

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
60.75899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1466

> <NAME>
Zineb

> <CAS>
12122-67-7

> <SYNONYMS>
((1,2-Ethanediylbis(carbamodithioato))(2-))zinc; 1,2-Ethanediylbis(carbamodithioato) (2-)-S,S'-zinc; 1,2-Ethanediylbiscarbamodithioic acid, zinc complex; Aaphytora; Aphytora; Aspor; Asporum; Blightox; Blizene; Bombardier; Carbadine; Chem zineb; Cineb; Clortocaffaro; Crittox; Crystal zineb; Cynkotox; Daisen; Deikusol; Devizeb; Dipher; Discon; Discon-z; Dithane 65; Dithane z; Dithane Z-78; Ditiamina; Ethylenebis(dithiocarbamato)zinc; Ethylenebis(dithiocarbamic acid), zinc salt; Fitodith 80; Fungo-pulvit; Funjeb; Hexathane; Kupratsin; Kypzin; Lipotan; Lirotan; Lonacol; Metiram-zinc; Micide; Micide 55; Novosir n; Novozin N 50; Novozir; Novozir n; Novozir N 50; Pamosol 2 forte; Parzate; Parzate c; Parzate zineb; Perosin; Perosin 75B; Perozin; Perozine; Perozine 75B; Phytox; Pilzol SZ; Polyram z; Sperlox-z; Taloberg; Tanazon; Thiodow; Thionic m; Tiazin; Tiezene; Tritoftorol; Tsineb; Unizeb; Zebenide; Zebtox; Zidan; zinc ethane-1,2-diylbis(dithiocarbamate); Zinc ethane-1,2-diyldicarbamodithioate; Zinc ethylene bisdithiocarbamate; Zinc ethylene-1,2-bisdithiocarbamate; Zinc ethylenebis(dithiocarbamate) (polymeric); Zinc ethylenebisdithiocarbamate; Zinc ethylenebisthiocarbamate; Zinc n,n'-ethylenebisdithiocarbamate; Zincethylenebisdithiocarbamate; Zineb 75; Zineb 75 WP; Zineb 80; Zineb-R; Zinosan; Zipar; [ethane-1,2-diylbiscarbamodithioato(2-)-kappaS]zinc

> <TYPES>
Organic Compound; Pesticide; Amine; Zinc Compound; Carbamate; Organometallic; Synthetic Compound

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