Mrv0541 10141413452D          

  5  3  0  0  0  0            999 V2000
    2.5223   -0.1339    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -1.1133    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0357    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.9589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6973   -0.1339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
M  CHG  3   2   2   4  -1   5  -1
M  END
> <DATABASE_ID>
CHEM001135

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/AsHO3.Ca/c2-1(3)4;/h2H;/q-2;+2

> <INCHI_KEY>
LGBCMHYFFJVCFY-UHFFFAOYSA-N

> <FORMULA>
AsCaHO3

> <MOLECULAR_WEIGHT>
164.006

> <EXACT_MASS>
163.87675647

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.7110702033058525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium hydrogen arsorite

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.8585999999999996

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.321913913024023

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.843133950154169

> <JCHEM_PKA_STRONGEST_BASIC>
-6.157920373388186

> <JCHEM_POLAR_SURFACE_AREA>
66.35

> <JCHEM_REFRACTIVITY>
5.4504

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium arsenite(2-)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1316

> <NAME>
Calcium arsenite

> <CAS>
52740-16-6

> <SYNONYMS>
Arsenous acid, calcium salt; Calcarin arsenicosa; Calcium arsenicosum; Calcium meta-arsenite; Mono-Calcium Arsenite

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

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