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
> <DATABASE_ID>
DB01077

> <DATABASE_NAME>
drugbank

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

> <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

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
13.965806979078803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
205.974525634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H8O7P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.2774973313333327

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
206.0282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4590138001772868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6962425108147441

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083644255238625

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
34.511

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01077

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etidronic acid

> <SYNONYMS>
1-hydroxyethane 1,1-diphosphonic acid; Acetodiphosphonic acid; Acide etidronique; Acido etidronico; Acidum etidronicum; EHDP; Etidronate; Etidronsäure; HEDP; Hydroxyethanediphosphonic acid; Oxyethylidenediphosphonic acid

> <BRANDS>
Didronel; Etidron

> <SALTS>
Etidronate disodium

$$$$