Mrv0541 09061400462D          

 41 38  0  0  0  0            999 V2000
   -7.0767   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.9821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7376    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1665    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8810   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5955    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3099   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7389   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4533    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1678   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5967   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3112    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7402    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4546   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1691    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8836   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5980    0.1954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6321    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
M  CHG  3  21  -1  40  -1  41   2
M  END
> <DATABASE_ID>
T3D0743

> <DATABASE_NAME>
t3db

> <SMILES>
[Zn++].CCCCCCCCCCCCCCCCCC[O-].CCCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2.C18H37O.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-18H2,1H3,(H,20,21);2-18H2,1H3;/q;-1;+2/p-1

> <INCHI_KEY>
DRTRXJNQNGOVCT-UHFFFAOYSA-M

> <FORMULA>
C37H74O3Zn

> <MOLECULAR_WEIGHT>
632.391

> <EXACT_MASS>
630.492942812

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31994559840371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion nonadecanoate octadecan-1-olate

> <ALOGPS_LOGP>
10.99

> <JCHEM_LOGP>
7.590288772666668

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
101.7237

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion nonadecanoate octadecan-1-olate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0743

> <NAME>
Zinc stearate

> <CAS>
557-05-1

> <SYNONYMS>
Afco-chem ZNS; Antidust 2; Caswell No. 926; COAD; Dermarone; Dibasic zinc stearate; Hallcote ZS 5050; Hydense; Hytech; Mathe; Metallac; Metasap 576; Octadecanoic acid zinc salt, zinc octadecanoate; Octadecanoic acid, zinc salt; Octadecanoic acid, zinc salt (2:1); Octadecanoic acid, zinc salt, basic; Petrac Zn-41; Stavinor ZN-e; Stearic acid zinc salt; Stearic acid, zinc salt; Synpro 8; Synpro stearate; Talculin z; Unichem ZS; Witco zinc stearate usp; Zinc dioctadecanoate; Zinc distearate; Zinc distearate, pure; Zinc octadecanoate; Zinc stearic acid; ZN stearate

> <TYPES>
Inorganic Compound; Organic Compound; Zinc Compound; Food Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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