Mrv0541 02241204582D          

 17 18  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   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
    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 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  4   1  -1   2   1  16   1  17  -1
M  END
> <DATABASE_ID>
T3D0740

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+]1=CC=CC=C1S[Zn]SC1=CC=CC=[N+]1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2

> <INCHI_KEY>
OTPSWLRZXRHDNX-UHFFFAOYSA-L

> <FORMULA>
C10H8N2O2S2Zn

> <MOLECULAR_WEIGHT>
317.722

> <EXACT_MASS>
315.931865468

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.815813889179296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]zinc

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.7343999999999999

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4993682297133225

> <JCHEM_POLAR_SURFACE_AREA>
50.92

> <JCHEM_REFRACTIVITY>
63.96900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]zinc

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0740

> <NAME>
Zinc pyrithione

> <CAS>
13463-41-7

> <SYNONYMS>
(T-4)-Bis(1-hydroxy-2(1H)-pyridinethionato-O,S)zinc; 2(1H)-Pyridinethione, 1-hydroxy-, zinc complex; 2-Mercaptopyridine 1-oxide zinc salt; 2-Mercaptopyridine-1-oxide, zinc salt; 2-Pyridinethiol-1-oxide, zinc salt; Biocut ZP; Bis(1-hydroxy-2(1H)-pyridinethionato)zinc; Bis(1-hydroxy-2-(1H)-pyridinethionato)zinc; Bis(2-pyridinethiol-1-oxide)zinc; Bis(2-pyridylthio)zinc 1,1'-dioxide; Breck one dandruff shampoo; Danex; Evafine P 50; Finecide ZPT; Head and shoulders; Hokucide ZPT; Niccanon SKT; Omadine zinc; Pyrithion-zink; Pyrithione zinc; Sebulon shampoo; Tomicide Z 50; Top brass; Vancide p; Vancide ZP; Wella crisan; Zinc - pyrion; Zinc 1-hydroxy-2-pyridinethione; Zinc 1-hydroxypyridine-2-thione; Zinc 2-mercaptopyridine N-oxide; Zinc 2-pyridinethiol 1-oxide; Zinc 2-pyridinethiol-1-oxide; Zinc bis(2-pyridylthio)-N-oxide; Zinc omadine; Zinc PT; Zinc pyrethion; Zinc pyridine-2-thiol 1-oxide; Zinc pyridine-2-thiol-1-oxide; Zinc pyridinethione; Zincon dandruff shampoo; ZNPT; ZPT

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Zinc Compound; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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