Mrv1652305271900092D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0249

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/CHBr2Cl/c2-1(3)4/h1H

> <INCHI_KEY>
GATVIKZLVQHOMN-UHFFFAOYSA-N

> <FORMULA>
CHBr2Cl

> <MOLECULAR_WEIGHT>
208.28

> <EXACT_MASS>
205.813353033

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.67724191523788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromo(chloro)methane

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.1260461803333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.984299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromochloromethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0249

> <NAME>
Dibromochloromethane

> <CAS>
124-48-1

> <SYNONYMS>
Chlorodibromomethane; dibromo(chloro)methane; Dibromo-chloro-methane

> <TYPES>
Organic Compound; Organochloride; Indicator and Reagent; Organobromide; Bromide Compound; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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