Mrv0541 02241205062D          

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
   -1.0320   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3175   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -4.4270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7300   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2219   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4281   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   5  -1   9  -1  10  -1
M  END
> <DATABASE_ID>
T3D1224

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2Cu.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4

> <INCHI_KEY>
PEVJCYPAFCUXEZ-UHFFFAOYSA-J

> <FORMULA>
Cu2O7P2

> <MOLECULAR_WEIGHT>
301.035

> <EXACT_MASS>
299.771127536

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.031790774202774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicopper(2+) ion (phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.040391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dicopper(2+) ion diphosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1224

> <NAME>
Copper(II) pyrophosphate

> <CAS>
10102-90-6

> <SYNONYMS>
Copper(II) pyrophosphic acid; Dicopper dioxido-oxo-phosphonatooxy-phosphorane

> <TYPES>
Inorganic Compound; Copper Compound; Industrial/Workplace Toxin; Synthetic Compound

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