Mrv0541 02231216392D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03054

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/CHBr3/c2-1(3)4/h1H

> <INCHI_KEY>
DIKBFYAXUHHXCS-UHFFFAOYSA-N

> <FORMULA>
CHBr3

> <MOLECULAR_WEIGHT>
252.731

> <EXACT_MASS>
249.762837973

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.763028012399705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tribromomethane

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.276419013666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.792799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03054

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromoform

> <SYNONYMS>
Tribrommethan; Tribromomethane

$$$$