Mrv0541 02241205432D          

 13 12  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1458

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/3C2H4O2.Cr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3

> <INCHI_KEY>
WYYQVWLEPYFFLP-UHFFFAOYSA-K

> <FORMULA>
C6H9CrO6

> <MOLECULAR_WEIGHT>
229.1282

> <EXACT_MASS>
228.980424924

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21804048415012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(acetyloxy)chromio acetate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.9200999999999999

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.306660831343831

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
35.148300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chromic acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1458

> <NAME>
Chromium(III) acetate

> <CAS>
1066-30-4

> <SYNONYMS>
Acetic acid, chromium salt, basic; Acetic acid, chromium(3+) salt; Chromic acetate; Chromic(III) acetate; Chromium (III) acetate; Chromium acetate; Chromium acetate (Cr(AcO)3); Chromium acetate hydroxide; Chromium acetate, basic; Chromium triacetate; chromium(3+) triacetate; Chromium(III) acetic acid; Europium metavanadate

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

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