Mrv0541 08261423172D          

 19  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    5.0679    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0679   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  CHG  7   1   3   2   3   3   3   4  -1   5  -1   9  -1  10  -1
M  END
> <DATABASE_ID>
T3D1446

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.O.O.O.O.[Cr+3].[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/3Cr.2H2O4S.6H2O/c;;;2*1-5(2,3)4;;;;;;/h;;;2*(H2,1,2,3,4);6*1H2/q3*+3;;;;;;;;/p-4

> <INCHI_KEY>
GEXKWFJSXLCCEG-UHFFFAOYSA-J

> <FORMULA>
Cr3H12O14S2

> <MOLECULAR_WEIGHT>
456.202

> <EXACT_MASS>
455.785639285

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichromium(3+) ion hexahydrate disulfate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.8415520233333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichromium(3+) ion hexahydrate disulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1446

> <NAME>
Chromium(III) sulfate

> <CAS>
10101-53-8

> <SYNONYMS>
Chromic sulfate; Chromium III sulfate; Chromium sulfate; Chromium(III) sulfate (2:3); Chromium(III) sulfic acid; Chromium(III) sulphate; Chromium(III) sulphic acid; Dichromium sulfate; Dichromium trisulfate; Sulfuric acid, chromium(3+) salt (3:2)

> <TYPES>
Inorganic Compound; Chromium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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