Mrv0541 02241222482D
12 12 0 0 0 0 999 V2000
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -1.5395 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
-0.7145 0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 P 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 8 1 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
11 3 1 0 0 0 0
5 2 1 0 0 0 0
3 5 1 0 0 0 0
5 4 2 0 0 0 0
5 6 1 0 0 0 0
8 7 2 0 0 0 0
8 9 1 0 0 0 0
11 10 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033196
> <DATABASE_NAME>
MIME
> <SMILES>
OP1(=O)OP(O)(=O)OP(O)(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)
> <INCHI_KEY>
AZSFNUJOCKMOGB-UHFFFAOYSA-N
> <FORMULA>
H3O9P3
> <MOLECULAR_WEIGHT>
239.9397
> <EXACT_MASS>
239.89899123
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
13.080330800390712
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trihydroxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-trione
> <JCHEM_LOGP>
-1.2653954369999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.282736312469138
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.397829646092692
> <JCHEM_POLAR_SURFACE_AREA>
139.59
> <JCHEM_REFRACTIVITY>
32.618700000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
trimetaphosphoric acid
> <JCHEM_VEBER_RULE>
0
$$$$