Mrv0541 02241220022D          

  9  6  0  0  0  0            999 V2000
   -2.0488    0.1238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.9487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.1237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    0.7012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -0.8387    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  CHG  3   2  -1   6  -1   9   2
M  END
> <DATABASE_ID>
FDB010664

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/Ca.2H2O3S/c;2*1-4(2)3/h;2*4H,(H,1,2,3)/q+2;;/p-2

> <INCHI_KEY>
YDGNSMQWAPGGTH-UHFFFAOYSA-L

> <FORMULA>
CaH2O6S2

> <MOLECULAR_WEIGHT>
202.22

> <EXACT_MASS>
201.891870331

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.306911799050864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium disulfonate

> <JCHEM_LOGP>
-0.9504999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.014682241863313

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
10.8845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium disulfonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010664

> <GENERIC_NAME>
Calcium hydrogen sulfite

$$$$