Mrv0541 02241205042D          

 15  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.0000    0.0000 Mn  0  1  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6571   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  4   3   3   6  -1  10  -1  14  -1
M  END
> <DATABASE_ID>
T3D1149

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.[Mn+3].CC([O-])=O.CC([O-])=O.CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C2H4O2.Mn.2H2O/c3*1-2(3)4;;;/h3*1H3,(H,3,4);;2*1H2/q;;;+3;;/p-3

> <INCHI_KEY>
ONJSLAKTVIZUQS-UHFFFAOYSA-K

> <FORMULA>
C6H13MnO8

> <MOLECULAR_WEIGHT>
268.1007

> <EXACT_MASS>
267.999092028

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955940651539537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(3+) ion triacetate dihydrate

> <JCHEM_LOGP>
-0.2233457143333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
manganese(3+) ion triacetate dihydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1149

> <NAME>
Manganese triacetate

> <CAS>
19513-05-4

> <SYNONYMS>
Acetic acid, manganese(2+) salt, tetrahydrate; Manganese acetate tetrahydrate; Manganese diacetate, tetrahydrate; Manganese triacetic acid; Manganese(II) acetate tetrahydrate; Manganous acetate tetrahydrate; Trestolone acetate

> <TYPES>
Inorganic Compound; Manganese Compound; Pollutant; Food Toxin; Synthetic Compound

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