Mrv0541 04251301032D          

 22 18  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    1.0313    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.9332   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    8.7910   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6813    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196   -2.6813    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  6   3  -1   9  -1  13  -1  19  -1  21   2  22   2
M  END
> <DATABASE_ID>
T3D3872

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C4H8N2S4.Mn.Zn/c2*7-3(8)5-1-2-6-4(9)10;;/h2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;2*+2/p-4

> <INCHI_KEY>
CHNQZRKUZPNOOH-UHFFFAOYSA-J

> <FORMULA>
C8H12MnN4S8Zn

> <MOLECULAR_WEIGHT>
541.075

> <EXACT_MASS>
538.749958138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.943892077357248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.9688125666666665

> <ALOGPS_LOGS>
-4.87

> <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>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3872

> <NAME>
Mancozeb

> <CAS>
8018-01-07

> <SYNONYMS>
((1,2-Ethanediylbis(carbamodithioato))(2-)) manganese zinc salt; Acarie M; Agrox 16D; Blecar MN; Carmazine; Crittox MZ; Dithane; Dithane 945; Fore; Karamate; Kascade; Mancofol; Mancomix; Mancozin; Maneb-zinc; Manoseb; Manzin 80; Marzidan; Marzin; Policar; Tritogol MZ; Zimanat; Zimaneb

> <TYPES>
Pesticide; Pollutant; Household Toxin; Synthetic Compound; Fungicide

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