Mrv0541 02241205432D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1477

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)O[Zn]OC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O2.Zn/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2

> <INCHI_KEY>
XDWXRAYGALQIFG-UHFFFAOYSA-L

> <FORMULA>
C6H10O4Zn

> <MOLECULAR_WEIGHT>
211.55

> <EXACT_MASS>
209.987055386

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.32543070354748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propanoyloxy)zincio propanoate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3929999999999998

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.446247425556655

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
32.686

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc propionate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1477

> <NAME>
Zinc propionate

> <CAS>
557-28-8

> <SYNONYMS>
Antischim b; Carboxyethane; Carboxylic acids; Caswell No. 707; Ethanecarboxylate; Ethanecarboxylic acid; Ethylformate; Ethylformic acid; FEMA No. 2924; Monoprop; N-Propionic acid; Nickel(2+) propionate; Zinc dipropionate; Zinc propionic acid

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

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