Mrv1572004041620102D          

 20 18  0  0  0  0            999 V2000
    1.2629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -1.2548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -1.2548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1374   -1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -1.2757    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  CHG  2  18  -1  20   1
M  END
> <DATABASE_ID>
DB00464

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1

> <INCHI_KEY>
FVEFRICMTUKAML-UHFFFAOYSA-M

> <FORMULA>
C14H29NaO4S

> <MOLECULAR_WEIGHT>
316.43

> <EXACT_MASS>
316.16842487

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25572706151858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 7-ethyl-2-methylundecan-4-yl sulfate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
5.040855316333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0539651794539706

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
76.65099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 7-ethyl-2-methylundecan-4-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00464

> <SECONDARY_ACCESSION_NUMBERS>
APRD00575

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sodium tetradecyl sulfate

> <SYNONYMS>
7-Ethyl-2-methyl-4-undecanol sulfate sodium salt; 7-ethyl-2-methyl-4-undecanolsulfate, sodium salt; Natrii tetradecylis sulfa; Sodium 2-methyl-7-ethylundecanol-4-sulfate; Sodium 7-ethyl-2-methyl-4-undecanol sulfate; Sodium tetradecyl sulfate; Sodium tetradecyl sulphate; Sodium tetradecylsulfate; STS; Tetradecilsulfato sodico; Tetradecyl sodium sulfate; Tetradecyl sulfate de sodium

> <PRODUCTS>
Sodium Tetradecyl Sulfate; Sotradecol; Tromboject 1%; Tromboject 3%; Trombovar Inj 1%; Trombovar Inj 3%

> <INTERNATIONAL_BRANDS>
Fibro-Vein

$$$$