Mrv1572004161621522D          

 21 12  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.0000    0.0000 Cr  0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.4750    0.0000 Cr  0  3  0  0  0  0  0  0  0  0  0  0
    6.2684    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7696   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  CHG  4  13   1  14   1  15  -1  16  -1
M  END
> <DATABASE_ID>
CHEM000635

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.O.O.O.[OH-].[OH-].[Cr+].[Cr+].C1=CC=NC=C1.C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5N.2Cr.7H2O/c2*1-2-4-6-5-3-1;;;;;;;;;/h2*1-5H;;;7*1H2/q;;2*+1;;;;;;;/p-2

> <INCHI_KEY>
ITJAFWLJSNBVNO-UHFFFAOYSA-L

> <FORMULA>
C10H22Cr2N2O7

> <MOLECULAR_WEIGHT>
386.285

> <EXACT_MASS>
386.023713

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
8.249603017386455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(λ¹-chromium(1+) ion) bis(pyridine) pentahydrate dihydroxide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7555733889999999

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.118161478418525

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
23.901099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(λ¹-chromium(1+) ion) bis(pyridine) pentahydrate dihydroxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0708

> <NAME>
Pyridinium dichromate

> <CAS>
20039-37-6

> <SYNONYMS>
Cornforth reagent; PDC; Pyridinium dichromic acid

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

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