Mrv0541 08261423172D          

  6  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  3   1   2   5  -1   6  -1
M  END
> <DATABASE_ID>
T3D0701

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.[OH-].[OH-].[Cr].[Ba++]

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

> <INCHI_KEY>
TZGRXKSQDISXRW-UHFFFAOYSA-L

> <FORMULA>
BaCrH6O4

> <MOLECULAR_WEIGHT>
259.368

> <EXACT_MASS>
259.872361857

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion chromium dihydrate dihydroxide

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.2

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion chromium dihydrate dihydroxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0701

> <NAME>
Barium chromate

> <CAS>
10294-40-3

> <SYNONYMS>
BaCrO4; Barium chromate (1:1); Barium chromate oxide; Barium chromic acid; Barium tetraoxochromate(VI); Baryta yellow; C.I. Pigment yellow 31; CI Pigment YLllow 31; Lemon chrome; Lemon yellow; Lwmon yellow (inorganic pigment); Permanent yellow; Pigment Yellow 31; Steinbuhl yellow; Ultramarine yellow

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

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