Mrv0541 02241204562D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Be  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0639

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Be]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Be/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
YUOUKRIPFJKDJY-UHFFFAOYSA-L

> <FORMULA>
C4H6BeO4

> <MOLECULAR_WEIGHT>
127.1002

> <EXACT_MASS>
127.038790815

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.443164750455765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)beryllio acetate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.11340000000000004

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.897812036339578

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beryllium acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0639

> <NAME>
Beryllium acetate

> <CAS>
543-81-7

> <SYNONYMS>
Beryllium acetate normal; Beryllium acetate, basic; Beryllium acetic acid; Beryllium di(acetate)

> <TYPES>
Organic Compound; Beryllium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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