Mrv0541 12021412562D          

 13 12  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    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
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  3  0  0  0  0
  3  8  1  0  0  0  0
  8  9  3  0  0  0  0
  3 10  1  0  0  0  0
 10 11  3  0  0  0  0
  3 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1431

> <DATABASE_NAME>
t3db

> <SMILES>
[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]

> <INCHI_IDENTIFIER>
InChI=1S/6CO.Cr/c6*1-2;

> <INCHI_KEY>
KOTQLLUQLXWWDK-UHFFFAOYSA-N

> <FORMULA>
C6CrO6

> <MOLECULAR_WEIGHT>
220.0567

> <EXACT_MASS>
219.909999636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
15.823459301597667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[pentakis(hydroxymethyl)chromio]methylidyne}-λ³-oxidane

> <ALOGPS_LOGP>
-0.90

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
102.42300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[pentakis(hydroxymethyl)chromio]methylidyne}-λ³-oxidane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1431

> <NAME>
Chromium carbonyl

> <CAS>
13007-92-6

> <SYNONYMS>
Chromcarbonyl; Chromium hexacarbonyl; Chromium(0) hexacarbonyl; Cr(CO)6; Hexacarbonylchromium; [Cr(CO)6]

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

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