Mrv0541 02241205432D          

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M  END
> <DATABASE_ID>
T3D1547

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[Al](OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C16H32O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*2-15H2,1H3,(H,17,18);/q;;;+3/p-3

> <INCHI_KEY>
PZWDHVKNXVLHOV-UHFFFAOYSA-K

> <FORMULA>
C48H93AlO6

> <MOLECULAR_WEIGHT>
793.23

> <EXACT_MASS>
792.678754149

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
105.55325095163006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(hexadecanoyloxy)alumanyl hexadecanoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
17.420200000000005

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.115493459708581

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
228.46800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(hexadecanoyloxy)alumanyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1547

> <NAME>
Aluminum palmitate

> <CAS>
555-35-1

> <SYNONYMS>
Aluminium tripalmitate; Aluminum palmitic acid; Aluminum stearate palmitate; Hexadecanoic acid, aluminum salt; Palmitic acid, aluminum salt; Sodium palmitate

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

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