Mrv1572004191602412D          

  6  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009456

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC(Br)(Br)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2HBr3O/c3-2(4,5)1-6/h1H

> <INCHI_KEY>
YTGSYRVSBPFKMQ-UHFFFAOYSA-N

> <FORMULA>
C2HBr3O

> <MOLECULAR_WEIGHT>
280.741

> <EXACT_MASS>
277.757754

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
13.646936603438123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-tribromoacetaldehyde

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.8215449586666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.7711295360063115

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.6584

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribromoacetaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
Acetaldehyde, 2,2,2-tribromo-

> <CAS>
115-17-3

> <SYNONYMS>
Tribromoacetaldehyde

$$$$