Mrv0541 02241205372D          

  6  3  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.0000    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
M  ISO  1   6   2
M  END
> <DATABASE_ID>
T3D1185

> <DATABASE_NAME>
t3db

> <SMILES>
O[Cr].O[Cu].O[2AsH2]

> <INCHI_IDENTIFIER>
InChI=1S/AsH3O.Cr.Cu.2H2O/c1-2;;;;/h2H,1H2;;;2*1H2/q;2*+1;;/p-2/i1-73;;;;

> <INCHI_KEY>
JLTCMMUUZQAQDS-UNLPEFSGSA-L

> <FORMULA>
AsCrCuH5O3

> <MOLECULAR_WEIGHT>
169.0

> <EXACT_MASS>
168.0

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
3.0788912005759324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(²As)arsinous acid; chromiumol; copperol

> <JCHEM_LOGP>
-0.9862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.367549662125125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.200633777786469

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
2.5646

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(²As)arsinous acid; chromiumol; copperol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1185

> <NAME>
Chromated copper arsenate

> <CAS>
37337-13-6

> <SYNONYMS>
CCA

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

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