Mrv0541 02241205432D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1817

> <DATABASE_NAME>
t3db

> <SMILES>
[SeH]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H

> <INCHI_KEY>
WDODWFPDZYSKIA-UHFFFAOYSA-N

> <FORMULA>
C6H6Se

> <MOLECULAR_WEIGHT>
157.07

> <EXACT_MASS>
157.96347202

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.2475322822553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzeneselenol

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.4235

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.3892

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneselenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1817

> <NAME>
Benzeneselenol

> <CAS>
645-96-5

> <SYNONYMS>
Phenyl selenol; Phenylselenol; Selenophenol

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

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