Mrv1572004191601122D
17 16 0 0 0 0 999 V2000
1.9520 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 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
2.2539 1.4289 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
1.9520 2.5559 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
1.9520 -0.3020 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
1.1270 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 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
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
16 9 2 0 0 0 0
16 11 1 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 10 2 0 0 0 0
17 13 1 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0258824
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOP(=O)(OCC)OP(=O)(OCC)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3
> <INCHI_KEY>
IDCBOTIENDVCBQ-UHFFFAOYSA-N
> <FORMULA>
C8H20O7P2
> <MOLECULAR_WEIGHT>
290.189
> <EXACT_MASS>
290.06842698
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
26.442521063932222
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
diethyl [(diethoxyphosphoryl)oxy]phosphonate
> <ALOGPS_LOGP>
1.21
> <JCHEM_LOGP>
1.4971724076666661
> <ALOGPS_LOGS>
-1.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-9.083156761328766
> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002
> <JCHEM_REFRACTIVITY>
62.448400000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.40e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetraethyl pyrophosphate
> <JCHEM_VEBER_RULE>
0
$$$$