1077
  Mrv0541 02231215132D          

 11 10  0  0  0  0            999 V2000
    4.0031    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01077

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etidronic acid

> <SYNONYMS>
Acetodiphosphonic acid; Acide etidronique [INN-French]; Acido etidronico [INN-Spanish]; Acidum etidronicum [INN-Latin]; EHDP; Etidronate; Etidronate Disodium; Etidronsaeure; HEDP; Hydroxyethanediphosphonic acid; Oxyethylidenediphosphonic acid

> <BRANDS>
Cintichem Technetium 99m Hedspa; Dequest 2010; Dequest 2015; Dequest Z 010; Didronel; Didronel IV; Ferrofos 510; MPI Stannous Diphosphonate; Osteoscan; Turpinal SL

> <CHEMICAL_FORMULA>
C2H8O7P2

> <MOLECULAR_WEIGHT>
206.0282

> <EXACT_MASS>
205.974525634

> <IUPAC_NAME>
(1-hydroxy-1-phosphonoethyl)phosphonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)

> <INCHI_KEY>
InChIKey=DBVJJBKOTRCVKF-UHFFFAOYSA-N

> <SMILES>
CC(O)(P(O)(O)=O)P(O)(O)=O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
1.46

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.3

> <ALOGPS_LOGS>
-1.2

> <JCHEM_POLARIZABILITY>
13.97

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
34.51

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

$$$$