Mrv1652305171807372D
13 12 0 0 0 0 999 V2000
-0.6039 -2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 1 1 0 0 0 0
10 1 1 0 0 0 0
11 4 1 0 0 0 0
12 7 1 0 0 0 0
13 7 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028913
> <DATABASE_NAME>
foodb
> <SMILES>
OP(O)(=O)OP(O)(=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
> <INCHI_KEY>
UNXRWKVEANCORM-UHFFFAOYSA-N
> <FORMULA>
H5O10P3
> <MOLECULAR_WEIGHT>
257.955
> <EXACT_MASS>
257.909555916
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.666679094599013
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid
> <JCHEM_LOGP>
-1.8637007806666663
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.4501601277213587
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8897367049259062
> <JCHEM_POLAR_SURFACE_AREA>
170.82
> <JCHEM_REFRACTIVITY>
36.3977
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
tripolyphosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028913
> <GENERIC_NAME>
Triphosphoric acid
$$$$