6116
  Mrv0541 02231214332D          

  9  6  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0788    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5077    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DRUGBANK_ID>
DB00258

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium Acetate

> <SYNONYMS>
Brown acetate of lime; calcium ethanoate; calcium(II) acetate; Gray acetate of lime; Lime acetate; Lime pyrolignite

> <BRANDS>
Calac; PhosLo; Sorbo-calcian; Sorbo-calcion; Teltozan

> <CHEMICAL_FORMULA>
C4H6CaO4

> <MOLECULAR_WEIGHT>
158.166

> <EXACT_MASS>
157.989199835

> <IUPAC_NAME>
calcium diacetate

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

> <INCHI_KEY>
InChIKey=VSGNNIFQASZAOI-UHFFFAOYSA-L

> <SMILES>
[Ca++].CC([O-])=O.CC([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.22

> <ALOGPS_LOGS>
-0.03

> <JCHEM_POLARIZABILITY>
4.96

> <JCHEM_POLAR_SURFACE_AREA>
40.13

> <JCHEM_REFRACTIVITY>
23.48

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
1.47e+02 g/l

$$$$