Mrv0541 02241205252D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1799

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3

> <INCHI_KEY>
PQJJJMRNHATNKG-UHFFFAOYSA-N

> <FORMULA>
C4H7BrO2

> <MOLECULAR_WEIGHT>
167.001

> <EXACT_MASS>
165.962942115

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.427574772773726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-bromoacetate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.0021953689999998

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1620466754958425

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
29.8981

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl bromoacetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1799

> <NAME>
Ethyl bromoacetate

> <CAS>
105-36-2

> <SYNONYMS>
Antol; Bromoacetic acid ethyl ester; Bromoacetic acid, ethyl ester; Ethoxycarbonylmethyl bromide; Ethyl .alpha.-bromoacetate; Ethyl 2-bromoacetate; Ethyl a-bromoacetate; Ethyl alpha-bromoacetate; Ethyl bromacetate; Ethyl bromo acetate; Ethyl bromoacetic acid

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

$$$$