Mrv1652309181722582D          

 14 12  0  0  0  0            999 V2000
   -0.4641    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6075   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2503   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.2375    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  4   8  -1   9  -1  13  -1  14   3
M  END
> <DATABASE_ID>
CHEM019106

> <DATABASE_NAME>
chemdb

> <SMILES>
[OH-].[Bi+3].OC(=O)C1=CC(O)=C([O-])C([O-])=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3

> <INCHI_KEY>
JAONZGLTYYUPCT-UHFFFAOYSA-K

> <FORMULA>
C7H5BiO6

> <MOLECULAR_WEIGHT>
394.091

> <EXACT_MASS>
393.98901

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.009647168093075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bismuth(3+) ion 5-carboxy-3-hydroxybenzene-1,2-bis(olate) hydroxide

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.720132759

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.044962714429534

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9415641190048674

> <JCHEM_PKA_STRONGEST_BASIC>
-6.048647901640675

> <JCHEM_POLAR_SURFACE_AREA>
103.64999999999999

> <JCHEM_REFRACTIVITY>
60.3575

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bismuth(3+) ion 5-carboxy-3-hydroxybenzene-1,2-bis(olate) hydroxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bismuth subgallate

> <CAS>
99-26-3

> <TYPES>
Human Neurotoxin

$$$$