Mrv0541 02241205452D          

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708    0.1444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0833   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  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
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002592

> <DATABASE_NAME>
chemdb

> <SMILES>
N.CCCCCCCCCCCCOCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O5S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);1H3

> <INCHI_KEY>
OPVLOHUACNWTQT-UHFFFAOYSA-N

> <FORMULA>
C14H33NO5S

> <MOLECULAR_WEIGHT>
327.481

> <EXACT_MASS>
327.207943861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86759187791367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(dodecyloxy)ethoxy]sulfonic acid amine

> <JCHEM_LOGP>
4.369881525666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6606806173214803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140790522749857

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
79.97819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(dodecyloxy)ethoxysulfonic acid amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3619

> <NAME>
Ammonium laureth sulfate

> <CAS>
32612-48-9

> <SYNONYMS>
Ammonium laureth sulfic acid; Ammonium laureth sulphate; Ammonium laureth sulphic acid; Ammonium laureth-12 sulfate; Ammonium laureth-5 sulfate; Ammonium laureth-7 sulfate; Ammonium laureth-9 sulfate; Ammonium lauryl ether sulfate; Ammonium polyethylene glycol (450) lauryl ether sulfate; Ammonium polyoxyethylene (12) lauryl ether sulfate; Ammonium polyoxyethylene (5) lauryl ether sulfate; Ammonium polyoxyethylene (7) lauryl ether sulfate; PEG-(1-4) Lauryl ether sulfate, ammonium salt; PEG-12 Lauryl ether sulfate ammonium salt; PEG-5 Lauryl ether sulfate ammonium salt; PEG-7 Lauryl ether sulfate ammonium salt; PEG-9 Lauryl ether sulfate ammonium salt; Polyethylene glycol (5) lauryl ether sulfate ammonium salt; Polyethylene Glycol (7) Lauryl Ether Sulfate Ammonium Salt; Polyethylene glycol 450 lauryl ether sulfate ammonium salt; Polyethylene glycol 600 lauryl ether sulfate ammonium salt; Polyethylene glycol lauryl ether sulfate ammonium salt; Polyoxyethylene (1-4) lauryl ether sulfate ammonium salt; Polyoxyethylene (12) lauryl ether sulfate ammonium salt; Polyoxyethylene (5) lauryl ether sulfate ammonium salt; Polyoxyethylene (7) lauryl ether sulfate ammonium salt; Polyoxyethylene (9) lauryl ether sulfate ammonium salt; Sodium lauryl ether sulfate

> <TYPES>
Organic Compound; Ether; Ester; Cosmetic Toxin; Household Toxin; Synthetic Compound

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