Mrv0541 05061304492D
15 14 0 0 0 0 999 V2000
5.8263 -0.4125 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
3.6829 -2.4750 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
2.2539 0.0000 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
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -1.6500 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
5.1118 0.8250 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
4.3974 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 -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
2.9684 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 7 2 0 0 0 0
12 8 2 0 0 0 0
13 4 1 0 0 0 0
13 6 1 0 0 0 0
14 5 1 0 0 0 0
14 7 1 0 0 0 0
15 8 1 0 0 0 0
15 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000751
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OCC(COC(C)=O)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
> <INCHI_KEY>
URAYPUMNDPQOKB-UHFFFAOYSA-N
> <FORMULA>
C9H14O6
> <MOLECULAR_WEIGHT>
218.2039
> <EXACT_MASS>
218.07903818
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
20.883193605477576
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3-bis(acetyloxy)propan-2-yl acetate
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
-0.5156377916666666
> <ALOGPS_LOGS>
-1.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.526940023025307
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
47.97060000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.13e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
triacetin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000751
> <GENERIC_NAME>
Triacetin
$$$$