Mrv1572004191601592D          

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    9.3600   -5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3049   -4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058   -4.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6778   -3.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4787   -3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507   -3.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8558   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6249   -0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7965   -2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2244   -3.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5888   -5.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM007247

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OCCOCC(OCCO)C1OC(CC1OCCO)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+

> <INCHI_KEY>
RGPBUVUVZKQNHD-MDZDMXLPSA-N

> <FORMULA>
C32H60O10

> <MOLECULAR_WEIGHT>
604.822

> <EXACT_MASS>
604.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64257068376936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.2284663873333335

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.118663401978182

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.641535779273784

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746135538041262

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
162.49670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polysorbate 80

> <JCHEM_VEBER_RULE>
0

> <NAME>
POLYSORBATE 80

> <CAS>
9005-65-6

> <SYNONYMS>
Glycol (Polysorbate 80)

$$$$