Mrv0541 09231415502D          

 13  9  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
    2.9464    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.8929    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.0679    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.4750    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.4750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.2484   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  4  5  3  0  0  0  0
  6  7  3  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  7   1   6   2  -1   3   1   4  -1   5   1   6  -1   7   1
M  END
> <DATABASE_ID>
T3D1426

> <DATABASE_NAME>
t3db

> <SMILES>
[Cr+6].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6.3CO.Cr/c1-2-4-6-5-3-1;3*1-2;/h1-6H;;;;/q;;;;+6

> <INCHI_KEY>
OWQVYADSJVILAH-UHFFFAOYSA-N

> <FORMULA>
C9H6CrO3

> <MOLECULAR_WEIGHT>
214.1349

> <EXACT_MASS>
213.968914483

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
8.891672212088666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ⁶-chromium(6+) ion benzene tris(methanidylidyneoxidanium)

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
1.973245816

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ⁶-chromium(6+) ion benzene tris(carbon monoxide)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1426

> <NAME>
(Benzene)chromium tricarbonyl

> <CAS>
12082-08-5

> <SYNONYMS>
(benzene)tricarbonylchromium; 6-Benzenetricarbonylchromium; Benchrotrene; Benzenechromiumtricarbonyl; Benzenechromotricarbonyl; Benzenetricarbonyl chromium(0); Benzenetricarbonylchromium; Benzentrikarbonylchromium; Chromium benzene tricarbonyl; Tricarbonylbenzene chromium

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

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