Mrv0541 02241205432D          

 19 18  0  0  0  0            999 V2000
    5.3329    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1497

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3

> <INCHI_KEY>
VXYADVIJALMOEQ-UHFFFAOYSA-K

> <FORMULA>
C9H15AlO9

> <MOLECULAR_WEIGHT>
294.1915

> <EXACT_MASS>
294.053145519

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.50113614823588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(2-hydroxypropanoyl)oxy]alumanyl 2-hydroxypropanoate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.8744

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077269854582909

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.60014275335844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6398047228666366

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
53.73660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum lactate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1497

> <NAME>
Aluminium lactate

> <CAS>
7784-18-1

> <SYNONYMS>
Aluminium lactic acid; Aluminium trilactate; Aluminum fluoride; Aluminum lactate; Aluminum tris(alpha-hydroxypropionate); Tris(2-hydroxypropanoato)aluminum; Tris[2-(hydroxy-kappao)propanoato-kappao]aluminium

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

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