Mrv0541 08301402152D          

 13  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6536    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4786   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196   -2.4750    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
M  CHG  8   2  -1   3  -1   4  -1   7  -1   8  -1   9  -1  11   2  12   2
M  CHG  1  13   2
M  END
> <DATABASE_ID>
T3D0288

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
RKYSWCFUYJGIQA-UHFFFAOYSA-H

> <FORMULA>
As2Cu3O8

> <MOLECULAR_WEIGHT>
468.476

> <EXACT_MASS>
466.591313047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
6.298190072541499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricopper(2+) ion diarsorate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-1.2099999999999995

> <ALOGPS_LOGS>
-0.99

> <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

> <ALOGPS_SOLUBILITY>
4.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricopper(2+) ion diarsenate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0288

> <NAME>
Copper arsenate

> <CAS>
10103-61-4

> <SYNONYMS>
Copper Arsenate Hydroxide; Copper arsenic acid; Copper orthoarsenate; Copper(II) arsenate; Cupric arsenate; Tricopper arsenate; Tricopper orthoarsenate

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

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