Mrv0541 02241205432D          

 22 21  0  0  0  0            999 V2000
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1438

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)\C=C(\C)O[Cr](O\C(C)=C/C(C)=O)O\C(C)=C/C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/3C5H8O2.Cr/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;

> <INCHI_KEY>
JWORPXLMBPOPPU-LNTINUHCSA-K

> <FORMULA>
C15H21CrO6

> <MOLECULAR_WEIGHT>
349.3197

> <EXACT_MASS>
349.074325308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.689517613813425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-4-{[bis({[(2Z)-4-oxopent-2-en-2-yl]oxy})chromio]oxy}pent-3-en-2-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
0.3069000000000006

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.42080566685537

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.943684337031684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.670980794574723

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
82.27470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-{[bis({[(2Z)-4-oxopent-2-en-2-yl]oxy})chromio]oxy}pent-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1438

> <NAME>
Chromium(III) acetylacetonate

> <CAS>
21679-31-2

> <SYNONYMS>
Chromic acetylacetonate; Chromium acetylacetonate; Chromium triacetylacetonate; Chromium tris(2,4-pentanedionate); Chromium tris(acetylacetonate); Chromium(3+) acetylacetonate; Chromium(III) 2,4-pentanedionate; Chromium(III) acetylacetonic acid; Tris(2,4-pentanedionato)chromium; Tris(acetylacetonato)chromium; Tris(acetylacetonato)chromium(III)

> <TYPES>
Organic Compound; Chromium Compound; Ester; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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