Mrv1652306031609212D          

 28 27  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    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
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26  8  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 10  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012172

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)

> <INCHI_KEY>
KIDJHPQACZGFTI-UHFFFAOYSA-N

> <FORMULA>
C10H28N2O12P4

> <MOLECULAR_WEIGHT>
492.231

> <EXACT_MASS>
492.059272342

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19158617825988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-2.8419032126666663

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.3815673995038922

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9554920151667954

> <JCHEM_POLAR_SURFACE_AREA>
236.59999999999994

> <JCHEM_REFRACTIVITY>
99.02599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphonic acid, [1,6-hexanediylbis[nitrilobis(methylene)]]tetrakis-, potassium salt

> <CAS>
38820-59-6

> <SYNONYMS>
[hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonic acid

$$$$