Mrv1572004191602552D          

 24 23  0  0  0  0            999 V2000
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
 21  3  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24  6  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010200

> <DATABASE_NAME>
chemdb

> <SMILES>
OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)

> <INCHI_KEY>
NFDRPXJGHKJRLJ-UHFFFAOYSA-N

> <FORMULA>
C6H20N2O12P4

> <MOLECULAR_WEIGHT>
436.123

> <EXACT_MASS>
435.996672084

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.08692391094173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)methyl]phosphonic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-4.230980740666666

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.38155508294509

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9554796837304784

> <JCHEM_POLAR_SURFACE_AREA>
236.59999999999994

> <JCHEM_REFRACTIVITY>
80.31399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edtmp

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-

> <CAS>
1429-50-1

> <SYNONYMS>
[ethylenebis[nitrilobis(methylene)]]tetrakisphosphonic acid, sodium salt

$$$$