Mrv1902 02231918232D          

 15 12  0  0  0  0            999 V2000
   -0.4607    2.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    2.3646    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.0144   -2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1   2   3
M  END
> <DATABASE_ID>
DB09501

> <DATABASE_NAME>
drugbank

> <SMILES>
N.[Fe+3].OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q;+3;

> <INCHI_KEY>
FRHBOQMZUOWXQL-UHFFFAOYSA-N

> <FORMULA>
C6H11FeNO7

> <MOLECULAR_WEIGHT>
264.997

> <EXACT_MASS>
264.986842

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
15.506132451356734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) 2-hydroxypropane-1,2,3-tricarboxylic acid amine

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324001

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.047951513168072

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1856934502319305

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
FAC

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09501

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Ferric ammonium citrate

> <SYNONYMS>
Ferric ammonium citrate; Ferric ammonium citrate, green

> <PRODUCTS>
Deriton; Geritol Liquid; Heparos Ampoules Buvables; Iron, Vit & Min Supp; Maltlevol 12 Liq; Maltlevol Liq; Nrg Plus Liq

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