Mrv0541 11241422352D          

  8  4  0  0  0  0            999 V2000
   -1.8267    1.6500    0.0000 O   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
   -1.8267   -0.8250    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.0017   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.8250    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -0.8250    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  2  0  0  0  0
  5  8  2  0  0  0  0
M  CHG  3   3   2   4  -1   6  -1
M  END
> <DATABASE_ID>
T3D0703

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/Ca.Cr.2H2O.4O/h;;2*1H2;;;;/q+2;;;;;;2*-1

> <INCHI_KEY>
BCFSVSISUGYRMF-UHFFFAOYSA-N

> <FORMULA>
CaCrH4O6

> <MOLECULAR_WEIGHT>
192.102

> <EXACT_MASS>
191.903890919

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
6.036749270307656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dioxochromiumbis(olate) dihydrate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-2.5252

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.301029995663981

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3010299956639804

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
5.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium chromate(2-) dihydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0703

> <NAME>
Calcium chromate dihydrate

> <CAS>
10060-08-9

> <SYNONYMS>
CaCrO4; Calcium chromate; Calcium chromate (VI); Calcium chrome yellow; Calcium chromic acid dihydric acid; Calcium chromium oxide; Calcium dioxido-dioxo-chromium; Calcium monochromate; Chromatite SYN; Gelbin; Sintered calcium chromate; Yellow ultramarine

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

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