Mrv1572004031617522D          

 11 10  0  0  0  0            999 V2000
   12.6221   -5.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   -4.8401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511   -5.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   -4.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -4.8402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931   -5.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -4.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   -5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0345   -5.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0512   -4.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1931   -4.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001018

> <DATABASE_NAME>
foodb

> <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>
DBVJJBKOTRCVKF-UHFFFAOYSA-N

> <FORMULA>
C2H8O7P2

> <MOLECULAR_WEIGHT>
206.027

> <EXACT_MASS>
205.974526594

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.965806979078927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <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>
etidronic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001018

> <GENERIC_NAME>
Etidronic acid

$$$$