Mrv0541 02241205452D          

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  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  5  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  CHG  2   1   1  19  -1
M  END
> <DATABASE_ID>
T3D3630

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].CCCCCCCCCCCCOCCOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O5S.Na/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);/q;+1/p-1

> <INCHI_KEY>
ASEFUFIKYOCPIJ-UHFFFAOYSA-M

> <FORMULA>
C14H29NaO5S

> <MOLECULAR_WEIGHT>
332.432

> <EXACT_MASS>
332.163339403

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55764287577019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(dodecyloxy)ethyl sulfate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.369881525666667

> <ALOGPS_LOGS>
-4.64

> <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>
75.66

> <JCHEM_REFRACTIVITY>
78.85649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(dodecyloxy)ethyl sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3630

> <NAME>
Sodium laureth sulfate

> <CAS>
9004-82-4

> <SYNONYMS>
2-(Dodecyloxy)ethanol hydrogen sulfate sodium salt; 2-(Dodecyloxy)ethyl sodium sulfate; Avirol 100E; Conco sulfate we; Cycloryl na; Dodecyl sodium ethoxysulfate; Elfan 242; Elfan NS 242; Elfan NS 243; Empicol ESB 3; Empicol ESB 30; Empimin KSN; Empimin KSN 27; Empimin KSN 60; Empimin KSN 70; Etoxon epa; Laureth-8 carboxylic acid sodium salt; Maprofix 60S; Maprofix es; PEG-12 Lauryl ether sulfate sodium salt; PEG-5 Lauryl ether sulfate sodium salt; PEG-7 Lauryl ether sulfate sodium salt; PEG-8 Lauryl ether sulfate sodium salt; Polyethylene glycol (5) lauryl ether sulfate sodium salt; Polyethylene Glycol (7) Lauryl Ether Sulfate Sodium Salt; Polyethylene glycol 400 lauryl ether sulfate sodium salt; Polyethylene glycol 600 lauryl ether sulfate sodium salt; Polyethylene glycol sulfate monododecyl ether sodium salt; Polyoxyethylene (12) lauryl ether sulfate sodium salt; Polyoxyethylene (5) lauryl ether sulfate sodium salt; Polyoxyethylene (7) lauryl ether sulfate sodium salt; Polyoxyethylene (8) lauryl ether sulfate sodium salt; Retzolate 60; Rewopol NL-2; Rhodapex esy; Sipon es; Sipon esy; Sipon LES 25; Sodium (lauryloxypolyethoxy)ethyl sulfate; Sodium 2-(dodecyloxy)ethyl sulfate; Sodium 2-(dodecyloxy)ethyl sulphate; Sodium 2-(lauryloxy)ethyl sulfate; Sodium dodeceth-1 sulfate; Sodium dodecylpoly(oxyethylene) sulfate; Sodium laureth sulfic acid; Sodium laureth sulphate; Sodium laureth sulphic acid; Sodium laureth-12 sulfate; Sodium laureth-3 sulfate; Sodium laureth-5 sulfate; Sodium laureth-7 sulfate; Sodium laureth-8 sulfate; Sodium lauryl ether sulfate; Sodium lauryl ethoxysulphate; Sodium lauryl oxyethyl sulfate; Sodium lauryl sulfate ethoxylate; Sodium laurylpoly(oxyethylene) sulfate; Sodium poly(oxyethylene) lauryl ether sulfate; Sodium polyethylene glycol (5) lauryl ether sulfate; Sodium polyethylene glycol (7) lauryl ether sulfate; Sodium polyethylene glycol 400 sulfate; Sodium polyethylene glycol 600 lauryl ether sulfate; Sodium polyoxyethylene (12) lauryl ether sulfate; Sodium polyoxyethylene (5) lauryl ether sulfate; Sodium polyoxyethylene (7) lauryl ether sulfate; Sodium polyoxyethylene (8) sulfate; Standapol ES 2; Standapol ES-3; Steol CS-460; Texapon N40; Zetesol LES 2

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

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