Mrv0541 02241215362D
11 8 0 0 0 0 999 V2000
-3.0785 0.1649 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
-1.4459 0.0769 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
1.4293 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 -0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 0.7146 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0170 -0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 0.7146 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.0785 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.6047 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8416 0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
M CHG 6 1 3 2 1 6 -1 8 -1 9 -1 10 -1
M END
> <DATABASE_ID>
FDB016957
> <DATABASE_NAME>
foodb
> <SMILES>
[Na+].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/Fe.Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q+3;+1;/p-4
> <INCHI_KEY>
XWQGIDJIEPIQBD-UHFFFAOYSA-J
> <FORMULA>
FeNaO7P2
> <MOLECULAR_WEIGHT>
252.778
> <EXACT_MASS>
252.836637186
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
9.031832592834961
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
iron(3+) ion sodium (phosphonatooxy)phosphonate
> <JCHEM_LOGP>
-1.4419023016666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.040391741362254
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858
> <JCHEM_POLAR_SURFACE_AREA>
135.60999999999999
> <JCHEM_REFRACTIVITY>
21.038000000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion sodium diphosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016957
> <GENERIC_NAME>
Iron(III) sodium diphosphate (1:1:1)
$$$$