Mrv0541 02241204352D          

 23 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -2.4750    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  RAD  1  23   1
M  END
> <DATABASE_ID>
T3D1514

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.CCCCCCCCCCCCCCCCCC(=O)O[Al]

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
OIPZNTLJVJGRCI-UHFFFAOYSA-M

> <FORMULA>
C18H39AlO4

> <MOLECULAR_WEIGHT>
346.4814

> <EXACT_MASS>
346.266373177

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.4855863148552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(octadecanoyloxy)alumanylidene dihydrate

> <JCHEM_LOGP>
7.966000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.396237573235123

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
85.35799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(octadecanoyloxy)alumanylidene dihydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1514

> <NAME>
Aluminium monostearate

> <CAS>
7047-84-9

> <SYNONYMS>
Aluminium monostearic acid; Aluminum monostearate; Aluminum monostearate (JP15/NF); Aluminum, dihydroxide stearate; Aluminum, monostearate; Dibasic aluminum stearate; Dihydroxido(octadecanoato)aluminium; Dihydroxy(stearato)aluminium; Dihydroxy(stearato)aluminum; Dihydroxyaluminium stearate, pure; Dihydroxyaluminum stearate; Stearates; Stearic acid aluminum dihydroxide salt

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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