Mrv0541 02241204202D          

 13  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.4750    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4786   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.4750    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  1  0  0  0  0
  5  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4  -1   6  -1   7  -1   9  -1  11  -1
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
CHEM000210

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/2AsH3O4.3Ca/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6

> <INCHI_KEY>
RMBBSOLAGVEUSI-UHFFFAOYSA-H

> <FORMULA>
As2Ca3O8

> <MOLECULAR_WEIGHT>
398.072

> <EXACT_MASS>
397.690283275

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.298190073731611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium diarsorate

> <JCHEM_LOGP>
-1.2099999999999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.32499391224467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.153176570985763

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium diarsenate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0241

> <NAME>
Calcium arsenate

> <CAS>
7778-44-1

> <SYNONYMS>
Calcium arsenic acid; Calcium orthoarsenate; Calcium-o-arsenate; Chip-cal granular; Cucumber dust; Pencal; Spra-cal; Tricalcium arsenate

> <TYPES>
Inorganic Compound; Arsenic Compound; Pesticide; Pollutant; Synthetic Compound

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