Mrv1572004191603262D          

 17 16  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012132

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)

> <INCHI_KEY>
SZHQPBJEOCHCKM-UHFFFAOYSA-N

> <FORMULA>
C7H11O9P

> <MOLECULAR_WEIGHT>
270.13

> <EXACT_MASS>
270.014068932

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.863615770932572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phosphonobutane-1,2,4-tricarboxylic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.7980016233333336

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.4939621863688437

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.51373685947381

> <JCHEM_POLAR_SURFACE_AREA>
169.42999999999998

> <JCHEM_REFRACTIVITY>
49.667

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phosphonobutane-1,2,4-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2,4-Butanetricarboxylic acid, 2-phosphono-

> <CAS>
37971-36-1

$$$$