Mrv0541 02241205252D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Br  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>
T3D1779

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
QARVLSVVCXYDNA-UHFFFAOYSA-N

> <FORMULA>
C6H5Br

> <MOLECULAR_WEIGHT>
157.008

> <EXACT_MASS>
155.957462807

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.209366692506634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromobenzene

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.741998441333333

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.6808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1779

> <NAME>
Bromobenzene

> <CAS>
108-86-1

> <SYNONYMS>
1-Bromobenzene; 4-Bromopolystyrene; Bromo-benzene; bromobenzene, 14C-labeled; C6H5Br; Monobromobenzene; PhBr; Phenyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Food Toxin; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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