Mrv1572004191602102D
17 16 0 0 0 0 999 V2000
1.9520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -2.4454 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
-0.6039 1.6500 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
1.1270 2.5559 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
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 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 0.8250 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
0.8250 0.0000 0.0000 O 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
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 2 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259164
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCOP(=O)(OCCCC)OCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
> <INCHI_KEY>
STCOOQWBFONSKY-UHFFFAOYSA-N
> <FORMULA>
C12H27O4P
> <MOLECULAR_WEIGHT>
266.318
> <EXACT_MASS>
266.164696347
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
30.225853903375224
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
tributyl phosphate
> <ALOGPS_LOGP>
3.65
> <JCHEM_LOGP>
4.085475389333332
> <ALOGPS_LOGS>
-2.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-9.056953586735924
> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005
> <JCHEM_REFRACTIVITY>
69.71960000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.91e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tributyl phosphate
> <JCHEM_VEBER_RULE>
0
$$$$