Mrv1572004191601222D          

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
CHEM004444

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].OS(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;

> <INCHI_KEY>
DWAQJAXMDSEUJJ-UHFFFAOYSA-N

> <FORMULA>
H2NaO3S

> <MOLECULAR_WEIGHT>
105.06

> <EXACT_MASS>
104.9616858

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.756159735620628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium sulfurous acid

> <JCHEM_LOGP>
-1.1546872626666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.30102999566398

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989700043360187

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
12.3279

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium sulfurous acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium bisulfite

> <CAS>
7631-90-5

> <SYNONYMS>
Sodium hydrogen sulfite; Sulfurous acid, monosodium salt

> <TYPES>
Human Neurotoxin

$$$$