Mrv0541 09231415502D          

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.8250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.6682    0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.8250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.2393    0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  2  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  6   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
T3D1427

> <DATABASE_NAME>
t3db

> <SMILES>
[Cr].[CH-]1[CH-][CH-][CH-][CH-][CH-]1.C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C6H6.Cr/c2*1-2-4-6-5-3-1;/h2*1-6H;/q;-6;

> <INCHI_KEY>
IWCQVOVBDXJJDF-UHFFFAOYSA-N

> <FORMULA>
C12H12Cr

> <MOLECULAR_WEIGHT>
208.2231

> <EXACT_MASS>
208.037703767

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
9.424610253769512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene cyclohexane-1,2,3,4,5,6-hexaide chromium

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
2.66741199

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.3634

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene cyclohexane-1,2,3,4,5,6-hexaide chromium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1427

> <NAME>
Bis(benzene)chromium

> <CAS>
1271-54-1

> <SYNONYMS>
bis(«eta»6-Benzene) chromium; Bis(eta6-benzene)chromium; Dibenzenechromium; Diphenylchromium

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

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