Mrv0541 02241204372D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
> <DATABASE_ID>
T3D1784

> <DATABASE_NAME>
t3db

> <SMILES>
CCBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3

> <INCHI_KEY>
RDHPKYGYEGBMSE-UHFFFAOYSA-N

> <FORMULA>
C2H5Br

> <MOLECULAR_WEIGHT>
108.965

> <EXACT_MASS>
107.957462807

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.482174128327962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromoethane

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.3783180046666663

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.0444

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromoethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1784

> <NAME>
Bromoethane

> <CAS>
74-96-4

> <SYNONYMS>
1-BROMO-ETHANE; 1-Bromoethane; BBX; Bromic ether; Bromodiborane; Bromoethane (ethyl bromide); Bromure d'ethyle; C2H5Br; Ethyl bromide; Ethylbromide; Etylu bromek; Hydrobromic ether; Monobromoethane

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

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